(3S,4R)-1-(3-fluoro-4-methylbenzoyl)-4-(pyridin-4-yl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 791680
• 分子式: C18H17FN2O3
• 平均质量: 328.3375832
• 单一同位素质量: 328.12232063
• SMILES: N1(C(=O)c2cc(c(cc2)C)F)C[C@H]([C@@H](C1)c1ccncc1)C(=O)O
• Canonical SMILES: O=C(c1ccc(c(c1)F)C)N1C[C@H]([C@@H](C1)C(=O)O)c1ccncc1
• InChI: InChI=1S/C18H17FN2O3/c1-11-2-3-13(8-16(11)19)17(22)21-9-14(15(10-21)18(23)24)12-4-6-20-7-5-12/h2-8,14-15H,9-10H2,1H3,(H,23,24)/t14-,15+/m0/s1
• InChIKey: NPTLHTHWKOQDFY-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-(3-fluoro-4-methylbenzoyl)-4-(pyridin-4-yl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-(3-fluoro-4-methylbenzoyl)-4-(pyridin-4-yl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-(3-fluoro-4-methylbenzoyl)-4-pyridin-4-ylpyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.749002
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.46782717
• LogD (pH = 7.4): -1.1060201
• Log P: 0.9985498
• 摩尔折射率: 86.224 cm^3
• 极化性: 32.33239 Å^3
• 极化表面积: 70.5 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.15
• LOG S: -1.28
• 极化表面积: 70.5 Å^2
• 可自由旋转的化学键: 3