4-[3-(3,3-diethylpyrrolidine-1-carbonyl)phenyl]-2-methylbutan-2-ol

• ChemBase编号: 745753
• 分子式: C20H31NO2
• 平均质量: 317.46564
• 单一同位素质量: 317.23547924
• SMILES: N1(C(=O)c2cc(CCC(O)(C)C)ccc2)CC(CC1)(CC)CC
• Canonical SMILES: CCC1(CC)CCN(C1)C(=O)c1cccc(c1)CCC(O)(C)C
• InChI: InChI=1S/C20H31NO2/c1-5-20(6-2)12-13-21(15-20)18(22)17-9-7-8-16(14-17)10-11-19(3,4)23/h7-9,14,23H,5-6,10-13,15H2,1-4H3
• InChIKey: LRQFBEQBZTYYHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(3,3-diethylpyrrolidine-1-carbonyl)phenyl]-2-methylbutan-2-ol
• IUPAC传统名: 4-[3-(3,3-diethylpyrrolidine-1-carbonyl)phenyl]-2-methylbutan-2-ol
• 别名: 4-{3-[(3,3-diethyl-1-pyrrolidinyl)carbonyl]phenyl}-2-methyl-2-butanol

理论计算性质

JChem

• Acid pKa: 15.385123
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.9721782
• LogD (pH = 7.4): 3.9721785
• Log P: 3.9721785
• 摩尔折射率: 95.7714 cm^3
• 极化性: 36.91682 Å^3
• 极化表面积: 40.54 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: 2
• 质子供体: 1
• Log P: 3.33
• LOG S: -4.36
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 6