(3S,4R)-1-[(3,5-dimethyl-4-oxo-1,4-dihydropyridin-2-yl)methyl]-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 669590
• 分子式: C19H21FN2O3
• 平均质量: 344.3800432
• 单一同位素质量: 344.15362076
• SMILES: [C@@H]1([C@H](c2cc(F)ccc2)CN(C1)Cc1c(c(=O)c(c[nH]1)C)C)C(=O)O
• Canonical SMILES: Fc1cccc(c1)[C@@H]1CN(C[C@H]1C(=O)O)Cc1[nH]cc(c(=O)c1C)C
• InChI: InChI=1S/C19H21FN2O3/c1-11-7-21-17(12(2)18(11)23)10-22-8-15(16(9-22)19(24)25)13-4-3-5-14(20)6-13/h3-7,15-16H,8-10H2,1-2H3,(H,21,23)(H,24,25)/t15-,16+/m0/s1
• InChIKey: CNCMQDUHSJWNJP-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-[(3,5-dimethyl-4-oxo-1,4-dihydropyridin-2-yl)methyl]-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-[(3,5-dimethyl-4-oxo-1H-pyridin-2-yl)methyl]-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-[(3,5-dimethyl-4-oxo-1,4-dihydropyridin-2-yl)methyl]-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.3662608
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.3685118
• LogD (pH = 7.4): -0.40760565
• Log P: -0.3679279
• 摩尔折射率: 93.8301 cm^3
• 极化性: 35.258503 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.2
• LOG S: -5.66
• 极化表面积: 73.4 Å^2
• 可自由旋转的化学键: 4