9-[2-(7-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)acetyl]-1,4,9-triazaspiro[5.5]undecan-5-one

• ChemBase编号: 554260
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: N1C(=O)C(c2c1c(ccc2)C)CC(=O)N1CCC2(C(=O)NCCN2)CC1
• Canonical SMILES: O=C1Nc2c(C1CC(=O)N1CCC3(CC1)NCCNC3=O)cccc2C
• InChI: InChI=1S/C19H24N4O3/c1-12-3-2-4-13-14(17(25)22-16(12)13)11-15(24)23-9-5-19(6-10-23)18(26)20-7-8-21-19/h2-4,14,21H,5-11H2,1H3,(H,20,26)(H,22,25)
• InChIKey: HBBIJKJZVKVWGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[2-(7-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)acetyl]-1,4,9-triazaspiro[5.5]undecan-5-one
• IUPAC传统名: 9-[2-(7-methyl-2-oxo-1,3-dihydroindol-3-yl)acetyl]-1,4,9-triazaspiro[5.5]undecan-5-one
• 别名: 9-[(7-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)acetyl]-1,4,9-triazaspiro[5.5]undecan-5-one

理论计算性质

JChem

• Acid pKa: 12.812794
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.2036238
• LogD (pH = 7.4): -0.7222893
• Log P: -0.51170856
• 摩尔折射率: 98.1133 cm^3
• 极化性: 37.170197 Å^3
• 极化表面积: 90.54 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: 3
• Log P: -0.14
• LOG S: -2.99
• 极化表面积: 90.54 Å^2
• 可自由旋转的化学键: 2