(3R)-3-hydroxy-3,4,4-trimethyl-N-(2-phenylethyl)pyrrolidine-1-carboxamide

• ChemBase编号: 474971
• 分子式: C16H24N2O2
• 平均质量: 276.37396
• 单一同位素质量: 276.18377802
• SMILES: N1(C(=O)NCCc2ccccc2)CC([C@](C1)(O)C)(C)C
• Canonical SMILES: O=C(N1C[C@](C(C1)(C)C)(C)O)NCCc1ccccc1
• InChI: InChI=1S/C16H24N2O2/c1-15(2)11-18(12-16(15,3)20)14(19)17-10-9-13-7-5-4-6-8-13/h4-8,20H,9-12H2,1-3H3,(H,17,19)/t16-/m0/s1
• InChIKey: FABIMXHZMXHPRJ-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: (3R)-3-hydroxy-3,4,4-trimethyl-N-(2-phenylethyl)pyrrolidine-1-carboxamide
• IUPAC传统名: (3R)-3-hydroxy-3,4,4-trimethyl-N-(2-phenylethyl)pyrrolidine-1-carboxamide
• 别名: (3R)-3-hydroxy-3,4,4-trimethyl-N-(2-phenylethyl)-1-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.139913
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.83068
• LogD (pH = 7.4): 1.8306803
• Log P: 1.8306804
• 摩尔折射率: 79.4567 cm^3
• 极化性: 30.976246 Å^3
• 极化表面积: 52.57 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: 2
• Log P: 2.43
• LOG S: -3.29
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 3