(3R,4R)-3-cyclobutyl-1-(3,5-difluoro-4-methoxybenzoyl)-4-methylpyrrolidin-3-ol

• ChemBase编号: 398461
• 分子式: C17H21F2NO3
• 平均质量: 325.3503464
• 单一同位素质量: 325.14894998
• SMILES: N1(C(=O)c2cc(c(c(c2)F)OC)F)C[C@]([C@@H](C1)C)(C1CCC1)O
• Canonical SMILES: COc1c(F)cc(cc1F)C(=O)N1C[C@H]([C@](C1)(O)C1CCC1)C
• InChI: InChI=1S/C17H21F2NO3/c1-10-8-20(9-17(10,22)12-4-3-5-12)16(21)11-6-13(18)15(23-2)14(19)7-11/h6-7,10,12,22H,3-5,8-9H2,1-2H3/t10-,17+/m1/s1
• InChIKey: HHOBQNFZRGSAGR-QGHHPUGFSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-3-cyclobutyl-1-(3,5-difluoro-4-methoxybenzoyl)-4-methylpyrrolidin-3-ol
• IUPAC传统名: (3R,4R)-3-cyclobutyl-1-(3,5-difluoro-4-methoxybenzoyl)-4-methylpyrrolidin-3-ol
• 别名: (3R*,4R*)-3-cyclobutyl-1-(3,5-difluoro-4-methoxybenzoyl)-4-methyl-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 13.933839
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2853088
• LogD (pH = 7.4): 2.2853088
• Log P: 2.2853088
• 摩尔折射率: 81.5337 cm^3
• 极化性: 30.87449 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: 2.24
• LOG S: -3.49
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 3