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

• ChemBase编号: 510150
• 分子式: C16H20ClNO3
• 平均质量: 309.7879
• 单一同位素质量: 309.11317119
• SMILES: N1(C[C@]([C@@H](C1)C)(C1CC1)O)C(=O)COc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)OCC(=O)N1C[C@H]([C@](C1)(O)C1CC1)C
• InChI: InChI=1S/C16H20ClNO3/c1-11-8-18(10-16(11,20)12-2-3-12)15(19)9-21-14-6-4-13(17)5-7-14/h4-7,11-12,20H,2-3,8-10H2,1H3/t11-,16+/m1/s1
• InChIKey: NMGBKVXFAOUJAF-BZNIZROVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.933284
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9797815
• LogD (pH = 7.4): 1.9797813
• Log P: 1.9797815
• 摩尔折射率: 80.1331 cm^3
• 极化性: 31.68209 Å^3
• 极化表面积: 49.77 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: 3
• 质子供体: 1
• Log P: 2.03
• LOG S: -3.19
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 4