(2S)-1-{[4-(3-hydroxy-3-methylbutyl)phenyl]methyl}pyrrolidine-2-carboxamide

• ChemBase编号: 568941
• 分子式: C17H26N2O2
• 平均质量: 290.40054
• 单一同位素质量: 290.19942808
• SMILES: N1([C@H](C(=O)N)CCC1)Cc1ccc(CCC(O)(C)C)cc1
• Canonical SMILES: NC(=O)[C@@H]1CCCN1Cc1ccc(cc1)CCC(O)(C)C
• InChI: InChI=1S/C17H26N2O2/c1-17(2,21)10-9-13-5-7-14(8-6-13)12-19-11-3-4-15(19)16(18)20/h5-8,15,21H,3-4,9-12H2,1-2H3,(H2,18,20)/t15-/m0/s1
• InChIKey: WWKBZXDULJIFQI-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-1-{[4-(3-hydroxy-3-methylbutyl)phenyl]methyl}pyrrolidine-2-carboxamide
• IUPAC传统名: (2S)-1-{[4-(3-hydroxy-3-methylbutyl)phenyl]methyl}pyrrolidine-2-carboxamide
• 别名: 1-[4-(3-hydroxy-3-methylbutyl)benzyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.324412
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.5164123
• LogD (pH = 7.4): 1.2357886
• Log P: 1.8664688
• 摩尔折射率: 85.0227 cm^3
• 极化性: 33.129993 Å^3
• 极化表面积: 66.56 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.76
• LOG S: -1.97
• 极化表面积: 66.56 Å^2
• 可自由旋转的化学键: 6