{[hydroxy({[(2E,6E,10E,14E,18E,22E,26E,30E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaen-1-yl]oxy})phosphoryl]oxy}phosphonic acid

• ChemBase编号: 177825
• 分子式: C45H76O7P2
• 平均质量: 791.028262
• 单一同位素质量: 790.50662803
• SMILES: O(C/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C)\C)\C)\C)\C)\C)P(=O)(O)OP(=O)(O)O
• Canonical SMILES: C/C(=C\CC/C(=C/CC/C(=C/CC/C(=C/COP(=O)(OP(=O)(O)O)O)/C)/C)/C)/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C)\C
• InChI: InChI=1S/C45H76O7P2/c1-37(2)19-11-20-38(3)21-12-22-39(4)23-13-24-40(5)25-14-26-41(6)27-15-28-42(7)29-16-30-43(8)31-17-32-44(9)33-18-34-45(10)35-36-51-54(49,50)52-53(46,47)48/h19,21,23,25,27,29,31,33,35H,11-18,20,22,24,26,28,30,32,34,36H2,1-10H3,(H,49,50)(H2,46,47,48)/b38-21+,39-23+,40-25+,41-27+,42-29+,43-31+,44-33+,45-35+
• InChIKey: IVLBHBFTRNVIAP-MEGGAXOGSA-N

名称和登记号

名称

• IUPAC标准名: {[hydroxy({[(2E,6E,10E,14E,18E,22E,26E,30E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaen-1-yl]oxy})phosphoryl]oxy}phosphonic acid
• IUPAC传统名: solanesyl diphosphate
• 别名: (1R,3'R)-Solifenacin Succinate; (R,R)-Solifenacin Succinate; (1R)-(3R)-1-Azabicyclo[2.2.2]oct-3-yl 3,4-Dihydro-1-phenyl-2(1H)-isoquinolinecarboxylate Butanedioic Acid

登记号

• CAS号: 862207-70-3
• PubChem SID: 164233735
• PubChem CID: 5280650

理论计算性质

• Acid pKa: 1.7672187
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 9.168504
• LogD (pH = 7.4): 8.540834
• Log P: 13.575019
• 摩尔折射率: 239.5461 cm^3
• 极化性: 90.691345 Å^3
• 极化表面积: 113.29 Å^2
• 可自由旋转的化学键: 29
• 里宾斯基五规则: false

详细说明

Toronto Research Chemicals - S676690

(R,R)-Solifenacin Succinate is the R,R-enantiomer of Solifenacin Succinate (S676701), a muscarinic M3 receptor antagoinst used in treatment of urinary incontinence.

参考文献

• keda K., et al.: Arch. Pharmacol., 366, 97, (2002)
• Chapple, C.R., et al.: Br. J. Urol., 93, 303 (2002)
• Ohtake, A., et al.: Eur. J. Pharmacol., 492, 243 (2002)
• Brunton, S., et al.: Curr. Med. Res. Opin., 21, 71 (2002)
• Habb, F., et al.: Eur. Urol. 47, 3