(2S,4S)-4-amino-1-{2-[(4-ethoxyphenyl)carbamoyl]acetyl}-N-methylpyrrolidine-2-carboxamide

• ChemBase编号: 554861
• 分子式: C17H24N4O4
• 平均质量: 348.39686
• 单一同位素质量: 348.17975527
• SMILES: N1(C(=O)CC(=O)Nc2ccc(cc2)OCC)[C@H](C(=O)NC)C[C@@H](C1)N
• Canonical SMILES: CCOc1ccc(cc1)NC(=O)CC(=O)N1C[C@H](C[C@H]1C(=O)NC)N
• InChI: InChI=1S/C17H24N4O4/c1-3-25-13-6-4-12(5-7-13)20-15(22)9-16(23)21-10-11(18)8-14(21)17(24)19-2/h4-7,11,14H,3,8-10,18H2,1-2H3,(H,19,24)(H,20,22)/t11-,14-/m0/s1
• InChIKey: NRLAWXSECCTHTR-FZMZJTMJSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.137856
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.7390893
• LogD (pH = 7.4): -2.5372953
• Log P: -0.79937804
• 摩尔折射率: 93.1577 cm^3
• 极化性: 35.72111 Å^3
• 极化表面积: 113.76 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: 5
• 质子供体: 3
• Log P: -0.37
• LOG S: -2.73
• 极化表面积: 113.76 Å^2
• 可自由旋转的化学键: 6