9-[(1-ethyl-1H-indol-6-yl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one

• ChemBase编号: 362268
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: n1(c2c(cc1)ccc(c2)CN1CCC2(C(=O)NCCN2)CC1)CC
• Canonical SMILES: CCn1ccc2c1cc(cc2)CN1CCC2(CC1)NCCNC2=O
• InChI: InChI=1S/C19H26N4O/c1-2-23-10-5-16-4-3-15(13-17(16)23)14-22-11-6-19(7-12-22)18(24)20-8-9-21-19/h3-5,10,13,21H,2,6-9,11-12,14H2,1H3,(H,20,24)
• InChIKey: GDNGQFOKITURPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(1-ethyl-1H-indol-6-yl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one
• IUPAC传统名: 9-[(1-ethylindol-6-yl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one
• 别名: 9-[(1-ethyl-1H-indol-6-yl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one

理论计算性质

JChem

• Acid pKa: 14.326024
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.3152945
• LogD (pH = 7.4): -0.39853728
• Log P: 1.1889857
• 摩尔折射率: 96.3632 cm^3
• 极化性: 38.534763 Å^3
• 极化表面积: 49.3 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: 2
• Log P: 1.3
• LOG S: -2.69
• 极化表面积: 49.3 Å^2
• 可自由旋转的化学键: 3