(3R,4R)-1-(4-chloro-2-fluorobenzoyl)-3-cyclopropyl-4-methylpyrrolidin-3-ol

• ChemBase编号: 325255
• 分子式: C15H17ClFNO2
• 平均质量: 297.7523832
• 单一同位素质量: 297.09318469
• SMILES: N1(C(=O)c2c(cc(cc2)Cl)F)C[C@]([C@@H](C1)C)(C1CC1)O
• Canonical SMILES: Clc1ccc(c(c1)F)C(=O)N1C[C@H]([C@](C1)(O)C1CC1)C
• InChI: InChI=1S/C15H17ClFNO2/c1-9-7-18(8-15(9,20)10-2-3-10)14(19)12-5-4-11(16)6-13(12)17/h4-6,9-10,20H,2-3,7-8H2,1H3/t9-,15+/m1/s1
• InChIKey: VYMCASFVJOBQOD-PSLIRLAXSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-(4-chloro-2-fluorobenzoyl)-3-cyclopropyl-4-methylpyrrolidin-3-ol
• IUPAC传统名: (3R,4R)-1-(4-chloro-2-fluorobenzoyl)-3-cyclopropyl-4-methylpyrrolidin-3-ol
• 别名: (3R*,4R*)-1-(4-chloro-2-fluorobenzoyl)-3-cyclopropyl-4-methyl-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 13.933805
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.4597542
• LogD (pH = 7.4): 2.4597542
• Log P: 2.4597542
• 摩尔折射率: 75.0579 cm^3
• 极化性: 28.677774 Å^3
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 0.66
• LOG S: -1.94
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 2