8-[(2,3-dimethyl-1H-indol-7-yl)methyl]-2-(2-hydroxyethyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 331591
• 分子式: C22H31N3O2
• 平均质量: 369.50044
• 单一同位素质量: 369.24162725
• SMILES: [nH]1c2c(c(c1C)C)cccc2CN1CC2(CN(C(=O)CC2)CCO)CCC1
• Canonical SMILES: OCCN1CC2(CCCN(C2)Cc2cccc3c2[nH]c(c3C)C)CCC1=O
• InChI: InChI=1S/C22H31N3O2/c1-16-17(2)23-21-18(5-3-6-19(16)21)13-24-10-4-8-22(14-24)9-7-20(27)25(15-22)11-12-26/h3,5-6,23,26H,4,7-15H2,1-2H3
• InChIKey: LACDBUOAZJRGHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(2,3-dimethyl-1H-indol-7-yl)methyl]-2-(2-hydroxyethyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-[(2,3-dimethyl-1H-indol-7-yl)methyl]-2-(2-hydroxyethyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-[(2,3-dimethyl-1H-indol-7-yl)methyl]-2-(2-hydroxyethyl)-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 15.565557
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.2594718
• LogD (pH = 7.4): 0.1475834
• Log P: 2.076736
• 摩尔折射率: 109.1785 cm^3
• 极化性: 43.063625 Å^3
• 极化表面积: 59.57 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.3
• LOG S: -3.86
• 极化表面积: 59.57 Å^2
• 可自由旋转的化学键: 4