(2S,4S)-4-{[(3-chlorophenyl)methyl]amino}-N-(propan-2-yl)-1-(1-propylpiperidin-4-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 579227
• 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)NCc1cc(Cl)ccc1)C1CCN(CC1)CCC
• Canonical SMILES: CCCN1CCC(CC1)N1C[C@H](C[C@H]1C(=O)NC(C)C)NCc1cccc(c1)Cl
• InChI: InChI=1S/C23H37ClN4O/c1-4-10-27-11-8-21(9-12-27)28-16-20(14-22(28)23(29)26-17(2)3)25-15-18-6-5-7-19(24)13-18/h5-7,13,17,20-22,25H,4,8-12,14-16H2,1-3H3,(H,26,29)/t20-,22-/m0/s1
• InChIKey: KUNYKMQBZKCDEL-UNMCSNQZSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-{[(3-chlorophenyl)methyl]amino}-N-(propan-2-yl)-1-(1-propylpiperidin-4-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-{[(3-chlorophenyl)methyl]amino}-N-isopropyl-1-(1-propylpiperidin-4-yl)pyrrolidine-2-carboxamide
• 别名: (4S)-4-[(3-chlorobenzyl)amino]-N-isopropyl-1-(1-propyl-4-piperidinyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.9650135
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.5955935
• LogD (pH = 7.4): -0.9554729
• Log P: 2.8886783
• 摩尔折射率: 121.1364 cm^3
• 极化性: 47.82653 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: 3.68
• LOG S: -2.95
• 极化表面积: 47.61 Å^2
• 可自由旋转的化学键: 5