(3S,4S)-4-cyclopropyl-1-(3-fluoro-4-methylbenzoyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 420752
• 分子式: C16H18FNO3
• 平均质量: 291.3174232
• 单一同位素质量: 291.12707166
• SMILES: N1(C(=O)c2cc(c(cc2)C)F)C[C@H]([C@@H](C1)C1CC1)C(=O)O
• Canonical SMILES: O=C(c1ccc(c(c1)F)C)N1C[C@H]([C@@H](C1)C1CC1)C(=O)O
• InChI: InChI=1S/C16H18FNO3/c1-9-2-3-11(6-14(9)17)15(19)18-7-12(10-4-5-10)13(8-18)16(20)21/h2-3,6,10,12-13H,4-5,7-8H2,1H3,(H,20,21)/t12-,13+/m0/s1
• InChIKey: UOKBPDLDLOJIHG-QWHCGFSZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.9680142
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8044267
• LogD (pH = 7.4): -0.83248496
• Log P: 2.3446457
• 摩尔折射率: 75.6333 cm^3
• 极化性: 28.452888 Å^3
• 极化表面积: 57.61 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: 3
• 质子供体: 1
• Log P: 1.61
• LOG S: -2.7
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 3