(2S,4S)-4-{[(3-chlorophenyl)methyl]amino}-N-ethyl-1-(2-methylpropyl)pyrrolidine-2-carboxamide

• ChemBase编号: 496048
• 分子式: C18H28ClN3O
• 平均质量: 337.88742
• 单一同位素质量: 337.19209021
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)NCc1cc(Cl)ccc1)CC(C)C
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1CC(C)C)NCc1cccc(c1)Cl
• InChI: InChI=1S/C18H28ClN3O/c1-4-20-18(23)17-9-16(12-22(17)11-13(2)3)21-10-14-6-5-7-15(19)8-14/h5-8,13,16-17,21H,4,9-12H2,1-3H3,(H,20,23)/t16-,17-/m0/s1
• InChIKey: ZIYRXNMWJXWYTH-IRXDYDNUSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-{[(3-chlorophenyl)methyl]amino}-N-ethyl-1-(2-methylpropyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-{[(3-chlorophenyl)methyl]amino}-N-ethyl-1-(2-methylpropyl)pyrrolidine-2-carboxamide
• 别名: (4S)-4-[(3-chlorobenzyl)amino]-N-ethyl-1-isobutyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.054554
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.7242193
• LogD (pH = 7.4): 1.077789
• Log P: 2.8102698
• 摩尔折射率: 95.7381 cm^3
• 极化性: 37.817333 Å^3
• 极化表面积: 44.37 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: 3
• 质子供体: 2
• Log P: 3.69
• LOG S: -2.61
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 5