(2S,4R)-4-(dimethylamino)-1-{2-methyl-3-[(pyridin-2-ylmethyl)amino]benzoyl}pyrrolidine-2-carboxylic acid

• ChemBase编号: 786019
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: N1(C(=O)c2c(c(NCc3ncccc3)ccc2)C)[C@@H](C[C@H](C1)N(C)C)C(=O)O
• Canonical SMILES: CN([C@@H]1C[C@H](N(C1)C(=O)c1cccc(c1C)NCc1ccccn1)C(=O)O)C
• InChI: InChI=1S/C21H26N4O3/c1-14-17(8-6-9-18(14)23-12-15-7-4-5-10-22-15)20(26)25-13-16(24(2)3)11-19(25)21(27)28/h4-10,16,19,23H,11-13H2,1-3H3,(H,27,28)/t16-,19+/m1/s1
• InChIKey: PNKNEPUANWZPIL-APWZRJJASA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-(dimethylamino)-1-{2-methyl-3-[(pyridin-2-ylmethyl)amino]benzoyl}pyrrolidine-2-carboxylic acid
• IUPAC传统名: (2S,4R)-4-(dimethylamino)-1-{2-methyl-3-[(pyridin-2-ylmethyl)amino]benzoyl}pyrrolidine-2-carboxylic acid
• 别名: (2S,4R)-4-(dimethylamino)-1-{2-methyl-3-[(pyridin-2-ylmethyl)amino]benzoyl}pyrrolidine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.4329574
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.2482442
• LogD (pH = 7.4): -1.2391822
• Log P: -1.2325093
• 摩尔折射率: 108.5139 cm^3
• 极化性: 40.808594 Å^3
• 极化表面积: 85.77 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: 2
• Log P: -0.72
• LOG S: -1.39
• 极化表面积: 85.77 Å^2
• 可自由旋转的化学键: 6