1'-(1,7-dimethyl-1H-indole-2-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol

• ChemBase编号: 462856
• 分子式: C24H26N2O2
• 平均质量: 374.47544
• 单一同位素质量: 374.19942808
• SMILES: c1(n(c2c(c1)cccc2C)C)C(=O)N1CCC2(c3c(CC2O)cccc3)CC1
• Canonical SMILES: OC1Cc2c(C31CCN(CC3)C(=O)c1cc3c(n1C)c(C)ccc3)cccc2
• InChI: InChI=1S/C24H26N2O2/c1-16-6-5-8-18-14-20(25(2)22(16)18)23(28)26-12-10-24(11-13-26)19-9-4-3-7-17(19)15-21(24)27/h3-9,14,21,27H,10-13,15H2,1-2H3
• InChIKey: WGQWXWLSZPJLRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-(1,7-dimethyl-1H-indole-2-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• IUPAC传统名: 1'-(1,7-dimethylindole-2-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• 别名: 1'-[(1,7-dimethyl-1H-indol-2-yl)carbonyl]-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

理论计算性质

JChem

• Acid pKa: 14.484296
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.4172194
• LogD (pH = 7.4): 3.4172194
• Log P: 3.4172196
• 摩尔折射率: 111.8469 cm^3
• 极化性: 43.485775 Å^3
• 极化表面积: 45.47 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.75
• LOG S: -4.28
• 极化表面积: 45.47 Å^2
• 可自由旋转的化学键: 1