N-[2-(4-fluorophenyl)ethyl]-2-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]acetamide

• ChemBase编号: 822485
• 分子式: C17H25FN2O2
• 平均质量: 308.3910032
• 单一同位素质量: 308.19000627
• SMILES: N1(CC([C@](C1)(O)C)(C)C)CC(=O)NCCc1ccc(F)cc1
• Canonical SMILES: O=C(CN1C[C@](C(C1)(C)C)(C)O)NCCc1ccc(cc1)F
• InChI: InChI=1S/C17H25FN2O2/c1-16(2)11-20(12-17(16,3)22)10-15(21)19-9-8-13-4-6-14(18)7-5-13/h4-7,22H,8-12H2,1-3H3,(H,19,21)/t17-/m0/s1
• InChIKey: JKHONAHSTZHRMC-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-fluorophenyl)ethyl]-2-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]acetamide
• IUPAC传统名: N-[2-(4-fluorophenyl)ethyl]-2-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]acetamide
• 别名: N-[2-(4-fluorophenyl)ethyl]-2-[(3R)-3-hydroxy-3,4,4-trimethyl-1-pyrrolidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.116679
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.5703365
• LogD (pH = 7.4): 1.1703008
• Log P: 1.7510742
• 摩尔折射率: 84.632 cm^3
• 极化性: 32.87317 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.66
• LOG S: -3.72
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5