2-(3-chloro-5-fluorophenyl)-1-[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]ethan-1-one

• ChemBase编号: 341851
• 分子式: C16H19ClFNO2
• 平均质量: 311.7789632
• 单一同位素质量: 311.10883475
• SMILES: N1(C(=O)Cc2cc(cc(c2)Cl)F)C[C@]([C@@H](C1)C)(C1CC1)O
• Canonical SMILES: Fc1cc(cc(c1)Cl)CC(=O)N1C[C@H]([C@](C1)(O)C1CC1)C
• InChI: InChI=1S/C16H19ClFNO2/c1-10-8-19(9-16(10,21)12-2-3-12)15(20)6-11-4-13(17)7-14(18)5-11/h4-5,7,10,12,21H,2-3,6,8-9H2,1H3/t10-,16+/m1/s1
• InChIKey: ACQKHZDJTCOBRP-HWPZZCPQSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-chloro-5-fluorophenyl)-1-[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(3-chloro-5-fluorophenyl)-1-[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]ethanone
• 别名: (3R*,4R*)-1-[(3-chloro-5-fluorophenyl)acetyl]-3-cyclopropyl-4-methyl-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 13.934425
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.4399195
• LogD (pH = 7.4): 2.4399195
• Log P: 2.4399197
• 摩尔折射率: 79.1093 cm^3
• 极化性: 30.704416 Å^3
• 极化表面积: 40.54 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: 2
• 质子供体: 1
• Log P: 1.91
• LOG S: -3.1
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 3