(2S,4S)-4-amino-1-{3-[(3-hydroxyphenyl)carbamoyl]propanoyl}-N-methylpyrrolidine-2-carboxamide

• ChemBase编号: 667155
• 分子式: C16H22N4O4
• 平均质量: 334.37028
• 单一同位素质量: 334.1641052
• SMILES: N1([C@H](C(=O)NC)C[C@@H](C1)N)C(=O)CCC(=O)Nc1cc(O)ccc1
• Canonical SMILES: CNC(=O)[C@@H]1C[C@@H](CN1C(=O)CCC(=O)Nc1cccc(c1)O)N
• InChI: InChI=1S/C16H22N4O4/c1-18-16(24)13-7-10(17)9-20(13)15(23)6-5-14(22)19-11-3-2-4-12(21)8-11/h2-4,8,10,13,21H,5-7,9,17H2,1H3,(H,18,24)(H,19,22)/t10-,13-/m0/s1
• InChIKey: KEYVUMNORWFSJJ-GWCFXTLKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.497892
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -4.301561
• LogD (pH = 7.4): -3.0771847
• Log P: -1.9116743
• 摩尔折射率: 88.476 cm^3
• 极化性: 33.821003 Å^3
• 极化表面积: 124.76 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: 5
• 质子供体: 4
• Log P: -1.27
• LOG S: -1.86
• 极化表面积: 124.76 Å^2
• 可自由旋转的化学键: 5