2-methyl-4-{4-[2-(2-methylphenyl)pyrrolidine-1-carbonyl]phenyl}butan-2-ol

• ChemBase编号: 369272
• 分子式: C23H29NO2
• 平均质量: 351.48186
• 单一同位素质量: 351.21982917
• SMILES: N1(C(=O)c2ccc(cc2)CCC(O)(C)C)C(c2c(C)cccc2)CCC1
• Canonical SMILES: O=C(N1CCCC1c1ccccc1C)c1ccc(cc1)CCC(O)(C)C
• InChI: InChI=1S/C23H29NO2/c1-17-7-4-5-8-20(17)21-9-6-16-24(21)22(25)19-12-10-18(11-13-19)14-15-23(2,3)26/h4-5,7-8,10-13,21,26H,6,9,14-16H2,1-3H3
• InChIKey: MLARBVRRRHTCMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-{4-[2-(2-methylphenyl)pyrrolidine-1-carbonyl]phenyl}butan-2-ol
• IUPAC传统名: 2-methyl-4-{4-[2-(2-methylphenyl)pyrrolidine-1-carbonyl]phenyl}butan-2-ol
• 别名: 2-methyl-4-(4-{[2-(2-methylphenyl)-1-pyrrolidinyl]carbonyl}phenyl)-2-butanol

理论计算性质

JChem

• Acid pKa: 15.385124
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.637729
• LogD (pH = 7.4): 4.637729
• Log P: 4.637729
• 摩尔折射率: 107.0237 cm^3
• 极化性: 40.917305 Å^3
• 极化表面积: 40.54 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: 2
• 质子供体: 1
• Log P: 3.26
• LOG S: -4.55
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 5