(2S,4S,5R)-5-(3-chlorophenyl)-1-methyl-4-[methyl(1H-pyrazol-3-ylmethyl)carbamoyl]pyrrolidine-2-carboxylic acid

• ChemBase编号: 852490
• 分子式: C18H21ClN4O3
• 平均质量: 376.83734
• 单一同位素质量: 376.13021823
• SMILES: [C@H]1([C@@H](N([C@@H](C1)C(=O)O)C)c1cc(Cl)ccc1)C(=O)N(Cc1n[nH]cc1)C
• Canonical SMILES: OC(=O)[C@@H]1C[C@@H]([C@@H](N1C)c1cccc(c1)Cl)C(=O)N(Cc1n[nH]cc1)C
• InChI: InChI=1S/C18H21ClN4O3/c1-22(10-13-6-7-20-21-13)17(24)14-9-15(18(25)26)23(2)16(14)11-4-3-5-12(19)8-11/h3-8,14-16H,9-10H2,1-2H3,(H,20,21)(H,25,26)/t14-,15-,16-/m0/s1
• InChIKey: HLKMZLLWGFWNFC-JYJNAYRXSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 0.9481085
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.9259474
• LogD (pH = 7.4): -0.9349038
• Log P: -0.9260561
• 摩尔折射率: 97.9259 cm^3
• 极化性: 37.740376 Å^3
• 极化表面积: 89.53 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: 5
• 质子供体: 2
• Log P: 0.99
• LOG S: -4.86
• 极化表面积: 89.53 Å^2
• 可自由旋转的化学键: 5