(2S,4R)-4-({[4-(benzyloxy)phenyl]methyl}amino)-N-methyl-1-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 759773
• 分子式: C23H31N3O2
• 平均质量: 381.51114
• 单一同位素质量: 381.24162725
• SMILES: N1([C@H](C(=O)NC)C[C@H](C1)NCc1ccc(OCc2ccccc2)cc1)C(C)C
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1C(C)C)NCc1ccc(cc1)OCc1ccccc1
• InChI: InChI=1S/C23H31N3O2/c1-17(2)26-15-20(13-22(26)23(27)24-3)25-14-18-9-11-21(12-10-18)28-16-19-7-5-4-6-8-19/h4-12,17,20,22,25H,13-16H2,1-3H3,(H,24,27)/t20-,22+/m1/s1
• InChIKey: OMINFRWLKHVVNF-IRLDBZIGSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-({[4-(benzyloxy)phenyl]methyl}amino)-N-methyl-1-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-({[4-(benzyloxy)phenyl]methyl}amino)-1-isopropyl-N-methylpyrrolidine-2-carboxamide
• 别名: (4R)-4-{[4-(benzyloxy)benzyl]amino}-1-isopropyl-N-methyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.780081
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.44677937
• LogD (pH = 7.4): 1.160103
• Log P: 2.945299
• 摩尔折射率: 112.6837 cm^3
• 极化性: 44.39921 Å^3
• 极化表面积: 53.6 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: 3.52
• LOG S: -2.76
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 7