(3R,5S)-N-(2,3-dihydro-1H-inden-5-yl)-1-(2-methylpropyl)-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxamide

• ChemBase编号: 495644
• 分子式: C24H35N3O2
• 平均质量: 397.5536
• 单一同位素质量: 397.27292738
• SMILES: [C@H]1(C(=O)N2CCCC2)C[C@@H](C(=O)Nc2cc3c(cc2)CCC3)CN(C1)CC(C)C
• Canonical SMILES: CC(CN1C[C@@H](C[C@@H](C1)C(=O)N1CCCC1)C(=O)Nc1ccc2c(c1)CCC2)C
• InChI: InChI=1S/C24H35N3O2/c1-17(2)14-26-15-20(12-21(16-26)24(29)27-10-3-4-11-27)23(28)25-22-9-8-18-6-5-7-19(18)13-22/h8-9,13,17,20-21H,3-7,10-12,14-16H2,1-2H3,(H,25,28)/t20-,21+/m1/s1
• InChIKey: OIGUZVVDBKSOLD-RTWAWAEBSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5S)-N-(2,3-dihydro-1H-inden-5-yl)-1-(2-methylpropyl)-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxamide
• IUPAC传统名: (3R,5S)-N-(2,3-dihydro-1H-inden-5-yl)-1-(2-methylpropyl)-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxamide
• 别名: (3R,5S)-N-(2,3-dihydro-1H-inden-5-yl)-1-isobutyl-5-(1-pyrrolidinylcarbonyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.282791
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.07874327
• LogD (pH = 7.4): 1.0551611
• Log P: 3.530337
• 摩尔折射率: 118.3612 cm^3
• 极化性: 45.065834 Å^3
• 极化表面积: 52.65 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: 1
• Log P: 5.0
• LOG S: -4.64
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4