(2S,4S)-4-amino-N-benzyl-1-methyl-N-[(6-methylpyridin-2-yl)methyl]pyrrolidine-2-carboxamide

• ChemBase编号: 698336
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: C(=O)([C@H]1N(C[C@H](C1)N)C)N(Cc1nc(ccc1)C)Cc1ccccc1
• Canonical SMILES: N[C@H]1C[C@H](N(C1)C)C(=O)N(Cc1cccc(n1)C)Cc1ccccc1
• InChI: InChI=1S/C20H26N4O/c1-15-7-6-10-18(22-15)14-24(12-16-8-4-3-5-9-16)20(25)19-11-17(21)13-23(19)2/h3-10,17,19H,11-14,21H2,1-2H3/t17-,19-/m0/s1
• InChIKey: IZRJPHBRABSLDT-HKUYNNGSSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-N-benzyl-1-methyl-N-[(6-methylpyridin-2-yl)methyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-N-benzyl-1-methyl-N-[(6-methylpyridin-2-yl)methyl]pyrrolidine-2-carboxamide
• 别名: (4S)-4-amino-N-benzyl-1-methyl-N-[(6-methylpyridin-2-yl)methyl]-L-prolinamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.110078
• LogD (pH = 7.4): -0.8295998
• Log P: 1.1158525
• 摩尔折射率: 99.0876 cm^3
• 极化性: 39.061916 Å^3
• 极化表面积: 62.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.03
• LOG S: -1.25
• 极化表面积: 62.46 Å^2
• 可自由旋转的化学键: 5