(3S,5R)-N5-(2,3-dihydro-1H-inden-5-yl)-1-(1H-indol-3-ylmethyl)-N3,N3-dimethylpiperidine-3,5-dicarboxamide

• ChemBase编号: 676924
• 分子式: C27H32N4O2
• 平均质量: 444.56858
• 单一同位素质量: 444.25252628
• SMILES: [C@H]1(C(=O)N(C)C)C[C@@H](C(=O)Nc2cc3c(cc2)CCC3)CN(C1)Cc1c[nH]c2c1cccc2
• Canonical SMILES: O=C([C@H]1CN(C[C@H](C1)C(=O)N(C)C)Cc1c[nH]c2c1cccc2)Nc1ccc2c(c1)CCC2
• InChI: InChI=1S/C27H32N4O2/c1-30(2)27(33)21-12-20(26(32)29-23-11-10-18-6-5-7-19(18)13-23)15-31(16-21)17-22-14-28-25-9-4-3-8-24(22)25/h3-4,8-11,13-14,20-21,28H,5-7,12,15-17H2,1-2H3,(H,29,32)/t20-,21+/m1/s1
• InChIKey: KIEDVWBVHCXDOV-RTWAWAEBSA-N

名称和登记号

名称

• IUPAC标准名: (3S,5R)-N5-(2,3-dihydro-1H-inden-5-yl)-1-(1H-indol-3-ylmethyl)-N3,N3-dimethylpiperidine-3,5-dicarboxamide
• IUPAC传统名: (3S,5R)-N5-(2,3-dihydro-1H-inden-5-yl)-1-(1H-indol-3-ylmethyl)-N3,N3-dimethylpiperidine-3,5-dicarboxamide
• 别名: (3S,5R)-N'-(2,3-dihydro-1H-inden-5-yl)-1-(1H-indol-3-ylmethyl)-N,N-dimethyl-3,5-piperidinedicarboxamide

理论计算性质

JChem

• Acid pKa: 14.273996
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.2872864
• LogD (pH = 7.4): 1.4603988
• Log P: 3.7034717
• 摩尔折射率: 132.7751 cm^3
• 极化性: 51.402077 Å^3
• 极化表面积: 68.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.82
• LOG S: -5.29
• 极化表面积: 68.44 Å^2
• 可自由旋转的化学键: 5