(2S,4S)-4-amino-N-({2-[benzyl(methyl)amino]pyridin-3-yl}methyl)-1-methylpyrrolidine-2-carboxamide

• ChemBase编号: 684698
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: N1([C@H](C(=O)NCc2c(N(Cc3ccccc3)C)nccc2)C[C@@H](C1)N)C
• Canonical SMILES: N[C@H]1C[C@H](N(C1)C)C(=O)NCc1cccnc1N(Cc1ccccc1)C
• InChI: InChI=1S/C20H27N5O/c1-24-14-17(21)11-18(24)20(26)23-12-16-9-6-10-22-19(16)25(2)13-15-7-4-3-5-8-15/h3-10,17-18H,11-14,21H2,1-2H3,(H,23,26)/t17-,18-/m0/s1
• InChIKey: ZIEVQBISZWIQCW-ROUUACIJSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-N-({2-[benzyl(methyl)amino]pyridin-3-yl}methyl)-1-methylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-N-({2-[benzyl(methyl)amino]pyridin-3-yl}methyl)-1-methylpyrrolidine-2-carboxamide
• 别名: (4S)-4-amino-N-({2-[benzyl(methyl)amino]pyridin-3-yl}methyl)-1-methyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.323586
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.4530113
• LogD (pH = 7.4): -0.58585364
• Log P: 1.3818358
• 摩尔折射率: 104.8637 cm^3
• 极化性: 40.269695 Å^3
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.07
• LOG S: -2.69
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 6