(4R)-N-(1-benzylpiperidin-4-yl)-4-[(1S,2S,5R,7R,10R,11S,14R,15R,16S)-5,16-dihydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]pentanamide

• ChemBase编号: 226171
• 分子式: C36H56N2O3
• 平均质量: 564.84144
• 单一同位素质量: 564.42909366
• SMILES: [C@]12([C@H]([C@H]3[C@@H]([C@@]4([C@H](CC3)C[C@@H](CC4)O)C)C[C@@H]1O)CC[C@@H]2[C@@H](CCC(=O)NC1CCN(Cc2ccccc2)CC1)C)C
• Canonical SMILES: O[C@@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2C[C@H](O)[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=O)NC1CCN(CC1)Cc1ccccc1)C)C)C
• InChI: InChI=1S/C36H56N2O3/c1-24(9-14-34(41)37-27-16-19-38(20-17-27)23-25-7-5-4-6-8-25)30-12-13-31-29-11-10-26-21-28(39)15-18-35(26,2)32(29)22-33(40)36(30,31)3/h4-8,24,26-33,39-40H,9-23H2,1-3H3,(H,37,41)/t24-,26-,28-,29+,30-,31+,32+,33+,35+,36-/m1/s1
• InChIKey: AEIRAFOINCJNLV-FIRXMKNFSA-N

名称和登记号

名称

• IUPAC标准名: (4R)-N-(1-benzylpiperidin-4-yl)-4-[(1S,2S,5R,7R,10R,11S,14R,15R,16S)-5,16-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]pentanamide
• IUPAC传统名: (4R)-N-(1-benzylpiperidin-4-yl)-4-[(1S,2S,5R,7R,10R,11S,14R,15R,16S)-5,16-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]pentanamide

登记号

• PubChem SID: 164282081
• PubChem CID: 71692139

理论计算性质

• Acid pKa: 15.916072
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.9844799
• LogD (pH = 7.4): 3.7089612
• Log P: 4.959272
• 摩尔折射率: 165.9794 cm^3
• 极化性: 65.91708 Å^3
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 7
• 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