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

• ChemBase编号: 702000
• 分子式: C20H31ClN4O
• 平均质量: 378.93934
• 单一同位素质量: 378.21863931
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)NC1CCN(CC1)C)Cc1c(Cl)cccc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1ccccc1Cl)NC1CCN(CC1)C
• InChI: InChI=1S/C20H31ClN4O/c1-3-22-20(26)19-12-17(23-16-8-10-24(2)11-9-16)14-25(19)13-15-6-4-5-7-18(15)21/h4-7,16-17,19,23H,3,8-14H2,1-2H3,(H,22,26)/t17-,19-/m0/s1
• InChIKey: AZFSJKOGIKEOMM-HKUYNNGSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.982139
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.400405
• LogD (pH = 7.4): -1.0165533
• Log P: 1.5927728
• 摩尔折射率: 107.445 cm^3
• 极化性: 42.30295 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: 1.94
• LOG S: -1.38
• 极化表面积: 47.61 Å^2
• 可自由旋转的化学键: 5