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

• ChemBase编号: 708670
• 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)NCC)C[C@H](C1)NC1CCN(CC1)CCC)Cc1ccc(Cl)cc1
• Canonical SMILES: CCCN1CCC(CC1)N[C@H]1CN([C@@H](C1)C(=O)NCC)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C22H35ClN4O/c1-3-11-26-12-9-19(10-13-26)25-20-14-21(22(28)24-4-2)27(16-20)15-17-5-7-18(23)8-6-17/h5-8,19-21,25H,3-4,9-16H2,1-2H3,(H,24,28)/t20-,21+/m1/s1
• InChIKey: OFNQXRQVRCMRHS-RTWAWAEBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.982365
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.9639606
• LogD (pH = 7.4): -0.49987277
• Log P: 2.472103
• 摩尔折射率: 116.7176 cm^3
• 极化性: 45.98304 Å^3
• 极化表面积: 47.61 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.19
• LOG S: -2.09
• 极化表面积: 47.61 Å^2
• 可自由旋转的化学键: 5