(3S,4R)-1-(2-chloro-6-fluoro-3-methylbenzoyl)-4-(pyridin-4-yl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 700296
• 分子式: C18H16ClFN2O3
• 平均质量: 362.7826432
• 单一同位素质量: 362.08334828
• SMILES: N1(C(=O)c2c(c(ccc2F)C)Cl)C[C@H]([C@@H](C1)c1ccncc1)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1c1ccncc1)C(=O)c1c(F)ccc(c1Cl)C
• InChI: InChI=1S/C18H16ClFN2O3/c1-10-2-3-14(20)15(16(10)19)17(23)22-8-12(13(9-22)18(24)25)11-4-6-21-7-5-11/h2-7,12-13H,8-9H2,1H3,(H,24,25)/t12-,13+/m0/s1
• InChIKey: GIZLPLBEOWVOED-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-(2-chloro-6-fluoro-3-methylbenzoyl)-4-(pyridin-4-yl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-(2-chloro-6-fluoro-3-methylbenzoyl)-4-(pyridin-4-yl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-(2-chloro-6-fluoro-3-methylbenzoyl)-4-pyridin-4-ylpyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.7917273
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0929513
• LogD (pH = 7.4): -0.48816708
• Log P: 1.6152724
• 摩尔折射率: 91.0288 cm^3
• 极化性: 34.283775 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: 1.19
• LOG S: -1.56
• 极化表面积: 70.5 Å^2
• 可自由旋转的化学键: 3