2-(1,7-dimethyl-1H-indole-2-carbonyl)-7-(2-hydroxyethyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 834843
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: c1(n(c2c(c1)cccc2C)C)C(=O)N1CC2(C(=O)N(CCC2)CCO)CC1
• Canonical SMILES: OCCN1CCCC2(C1=O)CCN(C2)C(=O)c1cc2c(n1C)c(C)ccc2
• InChI: InChI=1S/C21H27N3O3/c1-15-5-3-6-16-13-17(22(2)18(15)16)19(26)24-10-8-21(14-24)7-4-9-23(11-12-25)20(21)27/h3,5-6,13,25H,4,7-12,14H2,1-2H3
• InChIKey: VRBPMUKHFAUTAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1,7-dimethyl-1H-indole-2-carbonyl)-7-(2-hydroxyethyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-(1,7-dimethylindole-2-carbonyl)-7-(2-hydroxyethyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[(1,7-dimethyl-1H-indol-2-yl)carbonyl]-7-(2-hydroxyethyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 15.574232
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2889055
• LogD (pH = 7.4): 1.2889059
• Log P: 1.2889059
• 摩尔折射率: 104.7369 cm^3
• 极化性: 40.679424 Å^3
• 极化表面积: 65.78 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.29
• LOG S: -3.45
• 极化表面积: 65.78 Å^2
• 可自由旋转的化学键: 3