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

• ChemBase编号: 403747
• 分子式: C24H39ClN4O
• 平均质量: 435.04566
• 单一同位素质量: 434.28123957
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@H](C1)NC1CCN(CC1)CCC)Cc1ccc(Cl)cc1
• Canonical SMILES: CCCN1CCC(CC1)N[C@H]1CN([C@@H](C1)C(=O)N(CC)CC)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C24H39ClN4O/c1-4-13-27-14-11-21(12-15-27)26-22-16-23(24(30)28(5-2)6-3)29(18-22)17-19-7-9-20(25)10-8-19/h7-10,21-23,26H,4-6,11-18H2,1-3H3/t22-,23+/m1/s1
• InChIKey: NMATWXCHJCEVKO-PKTZIBPZSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-1-[(4-chlorophenyl)methyl]-N,N-diethyl-4-[(1-propylpiperidin-4-yl)amino]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-1-[(4-chlorophenyl)methyl]-N,N-diethyl-4-[(1-propylpiperidin-4-yl)amino]pyrrolidine-2-carboxamide
• 别名: (4R)-1-(4-chlorobenzyl)-N,N-diethyl-4-[(1-propyl-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): -2.4056869
• LogD (pH = 7.4): 0.073114514
• Log P: 3.0525873
• 摩尔折射率: 126.3629 cm^3
• 极化性: 49.669014 Å^3
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.15
• LOG S: -1.88
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 5