(2S,4S)-1-[(3-chlorophenyl)methyl]-4-[(1-methylpiperidin-4-yl)amino]-N-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 825070
• 分子式: C21H33ClN4O
• 平均质量: 392.96592
• 单一同位素质量: 392.23428938
• SMILES: N1([C@H](C(=O)NC(C)C)C[C@@H](C1)NC1CCN(CC1)C)Cc1cc(Cl)ccc1
• Canonical SMILES: CN1CCC(CC1)N[C@@H]1CN([C@@H](C1)C(=O)NC(C)C)Cc1cccc(c1)Cl
• InChI: InChI=1S/C21H33ClN4O/c1-15(2)23-21(27)20-12-19(24-18-7-9-25(3)10-8-18)14-26(20)13-16-5-4-6-17(22)11-16/h4-6,11,15,18-20,24H,7-10,12-14H2,1-3H3,(H,23,27)/t19-,20-/m0/s1
• InChIKey: GPHAEUYPOOUNES-PMACEKPBSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-1-[(3-chlorophenyl)methyl]-4-[(1-methylpiperidin-4-yl)amino]-N-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-1-[(3-chlorophenyl)methyl]-N-isopropyl-4-[(1-methylpiperidin-4-yl)amino]pyrrolidine-2-carboxamide
• 别名: (4S)-1-(3-chlorobenzyl)-N-isopropyl-4-[(1-methyl-4-piperidinyl)amino]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.919081
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.990138
• LogD (pH = 7.4): -0.6013704
• Log P: 2.009348
• 摩尔折射率: 111.8638 cm^3
• 极化性: 44.141125 Å^3
• 极化表面积: 47.61 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: 4
• 质子供体: 2
• Log P: 2.25
• LOG S: -1.69
• 极化表面积: 47.61 Å^2
• 可自由旋转的化学键: 5