(3S,4S)-4-cyclopropyl-1-(5-fluoro-2-methoxybenzoyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 851986
• 分子式: C16H18FNO4
• 平均质量: 307.3168232
• 单一同位素质量: 307.12198628
• SMILES: N1(C(=O)c2c(ccc(c2)F)OC)C[C@H]([C@@H](C1)C1CC1)C(=O)O
• Canonical SMILES: COc1ccc(cc1C(=O)N1C[C@H]([C@@H](C1)C1CC1)C(=O)O)F
• InChI: InChI=1S/C16H18FNO4/c1-22-14-5-4-10(17)6-11(14)15(19)18-7-12(9-2-3-9)13(8-18)16(20)21/h4-6,9,12-13H,2-3,7-8H2,1H3,(H,20,21)/t12-,13+/m0/s1
• InChIKey: SCFNBZKYYFEFCD-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-cyclopropyl-1-(5-fluoro-2-methoxybenzoyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-4-cyclopropyl-1-(5-fluoro-2-methoxybenzoyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-4-cyclopropyl-1-(5-fluoro-2-methoxybenzoyl)-3-pyrrolidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.9057617
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.07340835
• LogD (pH = 7.4): -1.5370532
• Log P: 1.673553
• 摩尔折射率: 77.0553 cm^3
• 极化性: 29.25455 Å^3
• 极化表面积: 66.84 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: 1
• Log P: 1.5
• LOG S: -2.72
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 4