2-methyl-4-{4-[3-(pyrrolidin-1-yl)pyrrolidine-1-carbonyl]phenyl}butan-2-ol

• ChemBase编号: 839281
• 分子式: C20H30N2O2
• 平均质量: 330.4644
• 单一同位素质量: 330.23072821
• SMILES: N1(C(=O)c2ccc(cc2)CCC(O)(C)C)CC(N2CCCC2)CC1
• Canonical SMILES: O=C(c1ccc(cc1)CCC(O)(C)C)N1CCC(C1)N1CCCC1
• InChI: InChI=1S/C20H30N2O2/c1-20(2,24)11-9-16-5-7-17(8-6-16)19(23)22-14-10-18(15-22)21-12-3-4-13-21/h5-8,18,24H,3-4,9-15H2,1-2H3
• InChIKey: ZSHHQILSBPYTHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-{4-[3-(pyrrolidin-1-yl)pyrrolidine-1-carbonyl]phenyl}butan-2-ol
• IUPAC传统名: 2-methyl-4-{4-[3-(pyrrolidin-1-yl)pyrrolidine-1-carbonyl]phenyl}butan-2-ol
• 别名: 4-[4-(1,3'-bipyrrolidin-1'-ylcarbonyl)phenyl]-2-methyl-2-butanol

理论计算性质

JChem

• Acid pKa: 15.385124
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.7528424
• LogD (pH = 7.4): 0.93684477
• Log P: 2.3069139
• 摩尔折射率: 98.2854 cm^3
• 极化性: 37.710693 Å^3
• 极化表面积: 43.78 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: 1
• Log P: 1.15
• LOG S: -2.59
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5