(3R)-1-[1-(4-fluorophenyl)cyclopropanecarbonyl]-3,4,4-trimethylpyrrolidin-3-ol

• ChemBase编号: 531142
• 分子式: C17H22FNO2
• 平均质量: 291.3604832
• 单一同位素质量: 291.16345717
• SMILES: C1(C(=O)N2CC([C@](C2)(O)C)(C)C)(CC1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C1(CC1)C(=O)N1C[C@](C(C1)(C)C)(C)O
• InChI: InChI=1S/C17H22FNO2/c1-15(2)10-19(11-16(15,3)21)14(20)17(8-9-17)12-4-6-13(18)7-5-12/h4-7,21H,8-11H2,1-3H3/t16-/m0/s1
• InChIKey: NYDDTYJQDUGYQR-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: (3R)-1-[1-(4-fluorophenyl)cyclopropanecarbonyl]-3,4,4-trimethylpyrrolidin-3-ol
• IUPAC传统名: (3R)-1-[1-(4-fluorophenyl)cyclopropanecarbonyl]-3,4,4-trimethylpyrrolidin-3-ol
• 别名: (3R)-1-{[1-(4-fluorophenyl)cyclopropyl]carbonyl}-3,4,4-trimethyl-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.158016
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.5397317
• LogD (pH = 7.4): 2.5397317
• Log P: 2.539732
• 摩尔折射率: 78.7273 cm^3
• 极化性: 30.620947 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: 2.2
• LOG S: -3.2
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 2