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

• ChemBase编号: 381365
• 分子式: C20H32N2O
• 平均质量: 316.48088
• 单一同位素质量: 316.25146365
• SMILES: N1(CC(N2CCCC2)CC1)Cc1ccc(CCC(O)(C)C)cc1
• Canonical SMILES: CC(CCc1ccc(cc1)CN1CCC(C1)N1CCCC1)(O)C
• InChI: InChI=1S/C20H32N2O/c1-20(2,23)11-9-17-5-7-18(8-6-17)15-21-14-10-19(16-21)22-12-3-4-13-22/h5-8,19,23H,3-4,9-16H2,1-2H3
• InChIKey: CVVFVEGRMBRKDR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.385125
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.8633683
• LogD (pH = 7.4): 0.44908836
• Log P: 2.9503183
• 摩尔折射率: 97.9563 cm^3
• 极化性: 38.278954 Å^3
• 极化表面积: 26.71 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: 3
• 质子供体: 1
• Log P: 2.1
• LOG S: -2.29
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 6