2-methyl-1-(2-oxo-2-{5-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl}ethyl)-1H-indole-3-carbonitrile

• ChemBase编号: 502969
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: n1(c(c(c2c1cccc2)C#N)C)CC(=O)N1CCC2(C(=O)NCCN2)CC1
• Canonical SMILES: N#Cc1c(C)n(c2c1cccc2)CC(=O)N1CCC2(CC1)NCCNC2=O
• InChI: InChI=1S/C20H23N5O2/c1-14-16(12-21)15-4-2-3-5-17(15)25(14)13-18(26)24-10-6-20(7-11-24)19(27)22-8-9-23-20/h2-5,23H,6-11,13H2,1H3,(H,22,27)
• InChIKey: RIKGZCABGJOCMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-1-(2-oxo-2-{5-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl}ethyl)-1H-indole-3-carbonitrile
• IUPAC传统名: 2-methyl-1-(2-oxo-2-{5-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl}ethyl)indole-3-carbonitrile
• 别名: 2-methyl-1-[2-oxo-2-(5-oxo-1,4,9-triazaspiro[5.5]undec-9-yl)ethyl]-1H-indole-3-carbonitrile

理论计算性质

JChem

• Acid pKa: 13.654366
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.6270809
• LogD (pH = 7.4): -0.1457677
• Log P: 0.06483137
• 摩尔折射率: 101.6434 cm^3
• 极化性: 40.029373 Å^3
• 极化表面积: 90.16 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.56
• LOG S: -2.61
• 极化表面积: 90.16 Å^2
• 可自由旋转的化学键: 2