9-(1-methyl-1H-indole-2-carbonyl)-1,4,9-triazaspiro[5.5]undecan-5-one

• ChemBase编号: 865915
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: c1(n(c2c(c1)cccc2)C)C(=O)N1CCC2(C(=O)NCCN2)CC1
• Canonical SMILES: O=C(c1cc2c(n1C)cccc2)N1CCC2(CC1)NCCNC2=O
• InChI: InChI=1S/C18H22N4O2/c1-21-14-5-3-2-4-13(14)12-15(21)16(23)22-10-6-18(7-11-22)17(24)19-8-9-20-18/h2-5,12,20H,6-11H2,1H3,(H,19,24)
• InChIKey: PUWGIPTWINPXCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(1-methyl-1H-indole-2-carbonyl)-1,4,9-triazaspiro[5.5]undecan-5-one
• IUPAC传统名: 9-(1-methylindole-2-carbonyl)-1,4,9-triazaspiro[5.5]undecan-5-one
• 别名: 9-[(1-methyl-1H-indol-2-yl)carbonyl]-1,4,9-triazaspiro[5.5]undecan-5-one

理论计算性质

JChem

• Acid pKa: 14.065428
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.5831282
• LogD (pH = 7.4): -0.1017698
• Log P: 0.10877458
• 摩尔折射率: 91.8212 cm^3
• 极化性: 36.138954 Å^3
• 极化表面积: 66.37 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: 3
• 质子供体: 2
• Log P: -0.92
• LOG S: -2.1
• 极化表面积: 66.37 Å^2
• 可自由旋转的化学键: 1