1-cyclopentyl-5-[(1S,9R)-4-hydroxy-1,10,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]pentan-3-one

• ChemBase编号: 129206
• 分子式: C25H37NO2
• 平均质量: 383.56678
• 单一同位素质量: 383.28242943
• SMILES: O=C(CCC1CCCC1)CCC1([C@@H]2N(CC[C@]1(c1c(ccc(O)c1)C2)C)C)C
• Canonical SMILES: O=C(CCC1(C)[C@H]2Cc3c([C@]1(C)CCN2C)cc(cc3)O)CCC1CCCC1
• InChI: InChI=1S/C25H37NO2/c1-24-14-15-26(3)23(16-19-9-11-21(28)17-22(19)24)25(24,2)13-12-20(27)10-8-18-6-4-5-7-18/h9,11,17-18,23,28H,4-8,10,12-16H2,1-3H3/t23-,24+,25?/m1/s1
• InChIKey: LOYWOYCPSWPKFH-CSIQULDISA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-5-[(1S,9R)-4-hydroxy-1,10,13-trimethyl-10-azatricyclo[7.3.1.0^2,^7]trideca-2(7),3,5-trien-13-yl]pentan-3-one
• IUPAC传统名: 1-cyclopentyl-5-[(1S,9R)-4-hydroxy-1,10,13-trimethyl-10-azatricyclo[7.3.1.0^2,^7]trideca-2(7),3,5-trien-13-yl]pentan-3-one
• 别名: Quadazocine

登记号

• CAS号: 69924-29-4
• PubChem SID: 162223503
• PubChem CID: 115077
• Chemspider ID: 102983
• 维基百科标题: Quadazocine

理论计算性质

• Acid pKa: 7.561595
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5415995
• LogD (pH = 7.4): 4.0743084
• Log P: 4.447064
• 摩尔折射率: 115.275 cm^3
• 极化性: 45.193474 Å^3
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true