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

• ChemBase编号: 531666
• 分子式: C28H35N3O2
• 平均质量: 445.5964
• 单一同位素质量: 445.27292738
• SMILES: [C@H]1(C(=O)N2CCCC2)C[C@@H](C(=O)Nc2cc3c(cc2)CCC3)CN(C1)CCc1ccccc1
• Canonical SMILES: O=C([C@H]1CN(CCc2ccccc2)C[C@H](C1)C(=O)N1CCCC1)Nc1ccc2c(c1)CCC2
• InChI: InChI=1S/C28H35N3O2/c32-27(29-26-12-11-22-9-6-10-23(22)18-26)24-17-25(28(33)31-14-4-5-15-31)20-30(19-24)16-13-21-7-2-1-3-8-21/h1-3,7-8,11-12,18,24-25H,4-6,9-10,13-17,19-20H2,(H,29,32)/t24-,25+/m1/s1
• InChIKey: KEIGWDQBYNNZQR-RPBOFIJWSA-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-phenylethyl)-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxamide
• IUPAC传统名: (3R,5S)-N-(2,3-dihydro-1H-inden-5-yl)-1-(2-phenylethyl)-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxamide
• 别名: (3R,5S)-N-(2,3-dihydro-1H-inden-5-yl)-1-(2-phenylethyl)-5-(1-pyrrolidinylcarbonyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.282772
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.90938735
• LogD (pH = 7.4): 2.1799664
• Log P: 4.299168
• 摩尔折射率: 133.9846 cm^3
• 极化性: 50.908226 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 5.54
• LOG S: -5.74
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6