(4R)-1-(4-benzylpiperidin-1-yl)-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]pentan-1-one

• ChemBase编号: 224652
• 分子式: C36H55NO3
• 平均质量: 549.8268
• 单一同位素质量: 549.41819463
• 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)N1CCC(Cc2ccccc2)CC1)C)C
• Canonical SMILES: O[C@@H]1CC[C@]2([C@@H](C1)C[C@@H]([C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=O)N1CCC(CC1)Cc1ccccc1)C)C)O)C
• InChI: InChI=1S/C36H55NO3/c1-24(9-12-33(40)37-19-15-26(16-20-37)21-25-7-5-4-6-8-25)29-10-11-30-34-31(14-18-36(29,30)3)35(2)17-13-28(38)22-27(35)23-32(34)39/h4-8,24,26-32,34,38-39H,9-23H2,1-3H3/t24-,27+,28-,29-,30+,31+,32+,34+,35+,36-/m1/s1
• InChIKey: KSMXCWQLVADSMW-ZYFGXHGASA-N

名称和登记号

名称

• IUPAC标准名: (4R)-1-(4-benzylpiperidin-1-yl)-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]pentan-1-one
• IUPAC传统名: (4R)-1-(4-benzylpiperidin-1-yl)-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]pentan-1-one

登记号

• PubChem SID: 164280562
• PubChem CID: 52994344

理论计算性质

• Acid pKa: 18.296339
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 6.0694656
• LogD (pH = 7.4): 6.069473
• Log P: 6.069473
• 摩尔折射率: 162.276 cm^3
• 极化性: 64.31741 Å^3
• 极化表面积: 60.77 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