1-methyl-9-[2-(methylamino)benzoyl]-1,4,9-triazaspiro[5.5]undecan-5-one

• ChemBase编号: 434690
• 分子式: C17H24N4O2
• 平均质量: 316.39806
• 单一同位素质量: 316.18992603
• SMILES: C(=O)(c1c(NC)cccc1)N1CCC2(C(=O)NCCN2C)CC1
• Canonical SMILES: CNc1ccccc1C(=O)N1CCC2(CC1)N(C)CCNC2=O
• InChI: InChI=1S/C17H24N4O2/c1-18-14-6-4-3-5-13(14)15(22)21-10-7-17(8-11-21)16(23)19-9-12-20(17)2/h3-6,18H,7-12H2,1-2H3,(H,19,23)
• InChIKey: QSYFDAOHMQCYLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-9-[2-(methylamino)benzoyl]-1,4,9-triazaspiro[5.5]undecan-5-one
• IUPAC传统名: 1-methyl-9-[2-(methylamino)benzoyl]-1,4,9-triazaspiro[5.5]undecan-5-one
• 别名: 1-methyl-9-[2-(methylamino)benzoyl]-1,4,9-triazaspiro[5.5]undecan-5-one

理论计算性质

JChem

• Acid pKa: 13.949659
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.8969073
• LogD (pH = 7.4): 0.28499
• Log P: 0.37216145
• 摩尔折射率: 91.449 cm^3
• 极化性: 34.002155 Å^3
• 极化表面积: 64.68 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: 3
• 质子供体: 2
• Log P: 0.02
• LOG S: -2.83
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 2