(4R)-4-[(1S,2S,5R,7S,9S,10R,11S,14R,15R)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]pentan-1-one

• ChemBase编号: 224580
• 分子式: C35H54N2O4
• 平均质量: 566.81426
• 单一同位素质量: 566.40835822
• SMILES: [C@@]12([C@H]([C@H]3[C@@H]([C@@]4([C@H](C[C@@H]3O)C[C@@H](CC4)O)C)CC2)CC[C@@H]1[C@@H](CCC(=O)N1CCN(c2ccc(cc2)OC)CC1)C)C
• Canonical SMILES: COc1ccc(cc1)N1CCN(CC1)C(=O)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2[C@@H](O)C[C@H]2[C@]1(C)CC[C@H](C2)O)C
• InChI: InChI=1S/C35H54N2O4/c1-23(5-12-32(40)37-19-17-36(18-20-37)25-6-8-27(41-4)9-7-25)28-10-11-29-33-30(14-16-35(28,29)3)34(2)15-13-26(38)21-24(34)22-31(33)39/h6-9,23-24,26,28-31,33,38-39H,5,10-22H2,1-4H3/t23-,24+,26-,28-,29+,30+,31+,33+,34+,35-/m1/s1
• InChIKey: RVTSKFQLHPMWKP-WIRBSKRLSA-N

名称和登记号

名称

• IUPAC标准名: (4R)-4-[(1S,2S,5R,7S,9S,10R,11S,14R,15R)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]pentan-1-one
• IUPAC传统名: (4R)-4-[(1S,2S,5R,7S,9S,10R,11S,14R,15R)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]pentan-1-one

登记号

• PubChem SID: 164280490
• PubChem CID: 52994324

理论计算性质

• Acid pKa: 18.296339
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.921059
• LogD (pH = 7.4): 4.9341145
• Log P: 4.9342837
• 摩尔折射率: 163.9012 cm^3
• 极化性: 64.35356 Å^3
• 极化表面积: 73.24 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds