(2S,4R)-4-amino-N-methyl-1-({[(2-methylphenyl)methyl]carbamoyl}methyl)pyrrolidine-2-carboxamide

• ChemBase编号: 791822
• 分子式: C16H24N4O2
• 平均质量: 304.38736
• 单一同位素质量: 304.18992603
• SMILES: N1([C@H](C(=O)NC)C[C@H](C1)N)CC(=O)NCc1c(C)cccc1
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1CC(=O)NCc1ccccc1C)N
• InChI: InChI=1S/C16H24N4O2/c1-11-5-3-4-6-12(11)8-19-15(21)10-20-9-13(17)7-14(20)16(22)18-2/h3-6,13-14H,7-10,17H2,1-2H3,(H,18,22)(H,19,21)/t13-,14+/m1/s1
• InChIKey: ABPAYLYMMOQKHS-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-N-methyl-1-({[(2-methylphenyl)methyl]carbamoyl}methyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-N-methyl-1-({[(2-methylphenyl)methyl]carbamoyl}methyl)pyrrolidine-2-carboxamide
• 别名: (4R)-4-amino-N-methyl-1-{2-[(2-methylbenzyl)amino]-2-oxoethyl}-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.214001
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -3.3534498
• LogD (pH = 7.4): -2.0784614
• Log P: -0.41932815
• 摩尔折射率: 85.5106 cm^3
• 极化性: 33.40619 Å^3
• 极化表面积: 87.46 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: 3
• Log P: -0.02
• LOG S: -2.71
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 5