(3S,4S)-1-(2,6-difluoro-3-methoxybenzoyl)-4-(propan-2-yl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 719038
• 分子式: C16H19F2NO4
• 平均质量: 327.3231664
• 单一同位素质量: 327.12821453
• SMILES: N1(C(=O)c2c(c(ccc2F)OC)F)C[C@H]([C@@H](C1)C(C)C)C(=O)O
• Canonical SMILES: COc1ccc(c(c1F)C(=O)N1C[C@H]([C@@H](C1)C(C)C)C(=O)O)F
• InChI: InChI=1S/C16H19F2NO4/c1-8(2)9-6-19(7-10(9)16(21)22)15(20)13-11(17)4-5-12(23-3)14(13)18/h4-5,8-10H,6-7H2,1-3H3,(H,21,22)/t9-,10+/m0/s1
• InChIKey: XRMBANKBGFZDSE-VHSXEESVSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-(2,6-difluoro-3-methoxybenzoyl)-4-(propan-2-yl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-1-(2,6-difluoro-3-methoxybenzoyl)-4-isopropylpyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-1-(2,6-difluoro-3-methoxybenzoyl)-4-isopropyl-3-pyrrolidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.7438622
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.52355206
• LogD (pH = 7.4): -1.007286
• Log P: 2.279981
• 摩尔折射率: 79.0739 cm^3
• 极化性: 29.749086 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: 1.29
• LOG S: -2.69
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 4