(3R,4R)-3-cyclopropyl-1-(2,3-difluoro-6-methoxybenzoyl)-4-methylpyrrolidin-3-ol

• ChemBase编号: 834833
• 分子式: C16H19F2NO3
• 平均质量: 311.3237664
• 单一同位素质量: 311.13329991
• SMILES: N1(C(=O)c2c(c(ccc2OC)F)F)C[C@]([C@@H](C1)C)(C1CC1)O
• Canonical SMILES: COc1ccc(c(c1C(=O)N1C[C@H]([C@](C1)(O)C1CC1)C)F)F
• InChI: InChI=1S/C16H19F2NO3/c1-9-7-19(8-16(9,21)10-3-4-10)15(20)13-12(22-2)6-5-11(17)14(13)18/h5-6,9-10,21H,3-4,7-8H2,1-2H3/t9-,16+/m1/s1
• InChIKey: QVZAQMXSELKRHR-ABKXIKBNSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-3-cyclopropyl-1-(2,3-difluoro-6-methoxybenzoyl)-4-methylpyrrolidin-3-ol
• IUPAC传统名: (3R,4R)-3-cyclopropyl-1-(2,3-difluoro-6-methoxybenzoyl)-4-methylpyrrolidin-3-ol
• 别名: (3R*,4R*)-3-cyclopropyl-1-(2,3-difluoro-6-methoxybenzoyl)-4-methylpyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 13.933804
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8407402
• LogD (pH = 7.4): 1.8407401
• Log P: 1.8407402
• 摩尔折射率: 76.9327 cm^3
• 极化性: 29.055674 Å^3
• 极化表面积: 49.77 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: 0.9
• LOG S: -2.24
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 3