4-(4-{1,2-dihydrospiro[indole-3,4'-piperidine]-1'-ylmethyl}phenyl)-2-methylbutan-2-ol

• ChemBase编号: 373691
• 分子式: C24H32N2O
• 平均质量: 364.52368
• 单一同位素质量: 364.25146365
• SMILES: N1c2c(C3(C1)CCN(Cc1ccc(CCC(O)(C)C)cc1)CC3)cccc2
• Canonical SMILES: CC(CCc1ccc(cc1)CN1CCC2(CC1)CNc1c2cccc1)(O)C
• InChI: InChI=1S/C24H32N2O/c1-23(2,27)12-11-19-7-9-20(10-8-19)17-26-15-13-24(14-16-26)18-25-22-6-4-3-5-21(22)24/h3-10,25,27H,11-18H2,1-2H3
• InChIKey: FFZFKFWPVYOFCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-{1,2-dihydrospiro[indole-3,4'-piperidine]-1'-ylmethyl}phenyl)-2-methylbutan-2-ol
• IUPAC传统名: 4-(4-{1,2-dihydrospiro[indole-3,4'-piperidine]-1'-ylmethyl}phenyl)-2-methylbutan-2-ol
• 别名: 4-[4-(1,2-dihydro-1'H-spiro[indole-3,4'-piperidin]-1'-ylmethyl)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: 2
• LogD (pH = 5.5): 0.8576498
• LogD (pH = 7.4): 2.6101978
• Log P: 3.8594947
• 摩尔折射率: 114.7975 cm^3
• 极化性: 43.735012 Å^3
• 极化表面积: 35.5 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: 2
• Log P: 3.38
• LOG S: -3.74
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 5