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

• ChemBase编号: 315553
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: C(=O)([C@H]1C[C@@H](C(=O)Nc2cc3c(cc2)CCC3)CNC1)N1CCCC1
• Canonical SMILES: O=C([C@H]1CNC[C@H](C1)C(=O)N1CCCC1)Nc1ccc2c(c1)CCC2
• InChI: InChI=1S/C20H27N3O2/c24-19(22-18-7-6-14-4-3-5-15(14)11-18)16-10-17(13-21-12-16)20(25)23-8-1-2-9-23/h6-7,11,16-17,21H,1-5,8-10,12-13H2,(H,22,24)/t16-,17+/m1/s1
• InChIKey: IJPRXARLEYYNKH-SJORKVTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.283205
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.1318551
• LogD (pH = 7.4): 0.3445506
• Log P: 1.902986
• 摩尔折射率: 99.3223 cm^3
• 极化性: 37.69882 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.9
• LOG S: -3.63
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 3