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

• ChemBase编号: 511371
• 分子式: C23H37ClN4O
• 平均质量: 421.01908
• 单一同位素质量: 420.2655895
• SMILES: N1([C@H](C(=O)NC(C)C)C[C@@H](C1)NC1CCN(CC1)CCC)Cc1c(Cl)cccc1
• Canonical SMILES: CCCN1CCC(CC1)N[C@@H]1CN([C@@H](C1)C(=O)NC(C)C)Cc1ccccc1Cl
• InChI: InChI=1S/C23H37ClN4O/c1-4-11-27-12-9-19(10-13-27)26-20-14-22(23(29)25-17(2)3)28(16-20)15-18-7-5-6-8-21(18)24/h5-8,17,19-20,22,26H,4,9-16H2,1-3H3,(H,25,29)/t20-,22-/m0/s1
• InChIKey: KBZJDHNRJTWBGJ-UNMCSNQZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.918872
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.5525331
• LogD (pH = 7.4): -0.085011974
• Log P: 2.8886783
• 摩尔折射率: 121.1364 cm^3
• 极化性: 47.83052 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: 3.5
• LOG S: -2.36
• 极化表面积: 47.61 Å^2
• 可自由旋转的化学键: 5