(2S,4S)-4-amino-N-methyl-1-{3-[(4-methylphenyl)formamido]propanoyl}pyrrolidine-2-carboxamide

• ChemBase编号: 564238
• 分子式: C17H24N4O3
• 平均质量: 332.39746
• 单一同位素质量: 332.18484065
• SMILES: N1([C@H](C(=O)NC)C[C@@H](C1)N)C(=O)CCNC(=O)c1ccc(cc1)C
• Canonical SMILES: CNC(=O)[C@@H]1C[C@@H](CN1C(=O)CCNC(=O)c1ccc(cc1)C)N
• InChI: InChI=1S/C17H24N4O3/c1-11-3-5-12(6-4-11)16(23)20-8-7-15(22)21-10-13(18)9-14(21)17(24)19-2/h3-6,13-14H,7-10,18H2,1-2H3,(H,19,24)(H,20,23)/t13-,14-/m0/s1
• InChIKey: NHRSYPPSMITRBH-KBPBESRZSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-N-methyl-1-{3-[(4-methylphenyl)formamido]propanoyl}pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-N-methyl-1-{3-[(4-methylphenyl)formamido]propanoyl}pyrrolidine-2-carboxamide
• 别名: N-(4-methylbenzoyl)-beta-alanyl-(4S)-4-amino-N-methyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.928062
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -3.7654324
• LogD (pH = 7.4): -2.5636423
• Log P: -0.8257198
• 摩尔折射率: 90.5391 cm^3
• 极化性: 34.741547 Å^3
• 极化表面积: 104.53 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: -0.68
• LOG S: -2.35
• 极化表面积: 104.53 Å^2
• 可自由旋转的化学键: 5