1-[4-(3-hydroxy-3-methylbutyl)benzoyl]-3-phenylpyrrolidin-3-ol

• ChemBase编号: 327850
• 分子式: C22H27NO3
• 平均质量: 353.45468
• 单一同位素质量: 353.19909373
• SMILES: N1(C(=O)c2ccc(cc2)CCC(O)(C)C)CC(CC1)(c1ccccc1)O
• Canonical SMILES: O=C(c1ccc(cc1)CCC(O)(C)C)N1CCC(C1)(O)c1ccccc1
• InChI: InChI=1S/C22H27NO3/c1-21(2,25)13-12-17-8-10-18(11-9-17)20(24)23-15-14-22(26,16-23)19-6-4-3-5-7-19/h3-11,25-26H,12-16H2,1-2H3
• InChIKey: SNRJODQFYHWHIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(3-hydroxy-3-methylbutyl)benzoyl]-3-phenylpyrrolidin-3-ol
• IUPAC传统名: 1-[4-(3-hydroxy-3-methylbutyl)benzoyl]-3-phenylpyrrolidin-3-ol
• 别名: 1-[4-(3-hydroxy-3-methylbutyl)benzoyl]-3-phenyl-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 13.64173
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.8406117
• LogD (pH = 7.4): 2.8406115
• Log P: 2.8406117
• 摩尔折射率: 103.5198 cm^3
• 极化性: 39.754715 Å^3
• 极化表面积: 60.77 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: 1.5
• LOG S: -3.06
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 5