1-[3-(3-hydroxy-3-methylbutyl)benzoyl]-3-(hydroxymethyl)pyrrolidin-3-ol

• ChemBase编号: 432732
• 分子式: C17H25NO4
• 平均质量: 307.3847
• 单一同位素质量: 307.17835829
• SMILES: N1(C(=O)c2cc(CCC(O)(C)C)ccc2)CC(CC1)(O)CO
• Canonical SMILES: OCC1(O)CCN(C1)C(=O)c1cccc(c1)CCC(O)(C)C
• InChI: InChI=1S/C17H25NO4/c1-16(2,21)7-6-13-4-3-5-14(10-13)15(20)18-9-8-17(22,11-18)12-19/h3-5,10,19,21-22H,6-9,11-12H2,1-2H3
• InChIKey: AUKWIEAYNDQENQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(3-hydroxy-3-methylbutyl)benzoyl]-3-(hydroxymethyl)pyrrolidin-3-ol
• IUPAC传统名: 1-[3-(3-hydroxy-3-methylbutyl)benzoyl]-3-(hydroxymethyl)pyrrolidin-3-ol
• 别名: 3-(hydroxymethyl)-1-[3-(3-hydroxy-3-methylbutyl)benzoyl]-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 13.519463
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.42603645
• LogD (pH = 7.4): 0.42603627
• Log P: 0.4260366
• 摩尔折射率: 85.1995 cm^3
• 极化性: 32.645493 Å^3
• 极化表面积: 81.0 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: 4
• 质子供体: 3
• Log P: -0.99
• LOG S: -0.6
• 极化表面积: 81.0 Å^2
• 可自由旋转的化学键: 5