(2S,4S,5R)-5-(3-chlorophenyl)-1-methyl-4-{methyl[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]carbamoyl}pyrrolidine-2-carboxylic acid

• ChemBase编号: 509671
• 分子式: C18H22ClN5O3
• 平均质量: 391.85198
• 单一同位素质量: 391.14111727
• SMILES: [C@H]1([C@@H](N([C@@H](C1)C(=O)O)C)c1cc(Cl)ccc1)C(=O)N(Cc1n(cnn1)C)C
• Canonical SMILES: OC(=O)[C@@H]1C[C@@H]([C@@H](N1C)c1cccc(c1)Cl)C(=O)N(Cc1nncn1C)C
• InChI: InChI=1S/C18H22ClN5O3/c1-22(9-15-21-20-10-23(15)2)17(25)13-8-14(18(26)27)24(3)16(13)11-5-4-6-12(19)7-11/h4-7,10,13-14,16H,8-9H2,1-3H3,(H,26,27)/t13-,14-,16-/m0/s1
• InChIKey: CIZRXFLMCRYTOT-DZKIICNBSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S,5R)-5-(3-chlorophenyl)-1-methyl-4-{methyl[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]carbamoyl}pyrrolidine-2-carboxylic acid
• IUPAC传统名: (2S,4S,5R)-5-(3-chlorophenyl)-1-methyl-4-{methyl[(4-methyl-1,2,4-triazol-3-yl)methyl]carbamoyl}pyrrolidine-2-carboxylic acid
• 别名: (2S*,4S*,5R*)-5-(3-chlorophenyl)-1-methyl-4-({methyl[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]amino}carbonyl)pyrrolidine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 0.9379825
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.0941904
• LogD (pH = 7.4): -2.1028247
• Log P: -2.0943153
• 摩尔折射率: 102.1554 cm^3
• 极化性: 38.65903 Å^3
• 极化表面积: 91.56 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: 6
• 质子供体: 1
• Log P: 0.43
• LOG S: -4.49
• 极化表面积: 91.56 Å^2
• 可自由旋转的化学键: 5