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

• ChemBase编号: 763948
• 分子式: C22H35ClN4O
• 平均质量: 406.9925
• 单一同位素质量: 406.24993944
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@H](C1)NC1CCN(CC1)C)Cc1cc(Cl)ccc1
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1Cc1cccc(c1)Cl)NC1CCN(CC1)C)CC
• InChI: InChI=1S/C22H35ClN4O/c1-4-26(5-2)22(28)21-14-20(24-19-9-11-25(3)12-10-19)16-27(21)15-17-7-6-8-18(23)13-17/h6-8,13,19-21,24H,4-5,9-12,14-16H2,1-3H3/t20-,21+/m1/s1
• InChIKey: GPLJESZNHDEDAR-RTWAWAEBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.84537
• LogD (pH = 7.4): -0.44178098
• Log P: 2.1732569
• 摩尔折射率: 117.0903 cm^3
• 极化性: 45.983654 Å^3
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.9
• LOG S: -0.96
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 5