N-ethyl-1-[4-(3-hydroxy-3-methylbutyl)benzoyl]pyrrolidine-3-carboxamide

• ChemBase编号: 522275
• 分子式: C19H28N2O3
• 平均质量: 332.43722
• 单一同位素质量: 332.20999277
• SMILES: N1(C(=O)c2ccc(cc2)CCC(O)(C)C)CC(C(=O)NCC)CC1
• Canonical SMILES: CCNC(=O)C1CCN(C1)C(=O)c1ccc(cc1)CCC(O)(C)C
• InChI: InChI=1S/C19H28N2O3/c1-4-20-17(22)16-10-12-21(13-16)18(23)15-7-5-14(6-8-15)9-11-19(2,3)24/h5-8,16,24H,4,9-13H2,1-3H3,(H,20,22)
• InChIKey: TYJLNVWGPKYQCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-1-[4-(3-hydroxy-3-methylbutyl)benzoyl]pyrrolidine-3-carboxamide
• IUPAC传统名: N-ethyl-1-[4-(3-hydroxy-3-methylbutyl)benzoyl]pyrrolidine-3-carboxamide
• 别名: N-ethyl-1-[4-(3-hydroxy-3-methylbutyl)benzoyl]-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.130077
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.4922607
• LogD (pH = 7.4): 1.4922609
• Log P: 1.4922609
• 摩尔折射率: 95.2531 cm^3
• 极化性: 36.283573 Å^3
• 极化表面积: 69.64 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: 0.16
• LOG S: -3.07
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 6