7-methyl-3-(4-methylpyridine-3-carbonyl)-3,7,11-triazaspiro[5.6]dodecan-12-one

• ChemBase编号: 767726
• 分子式: C17H24N4O2
• 平均质量: 316.39806
• 单一同位素质量: 316.18992603
• SMILES: C(=O)(c1c(ccnc1)C)N1CCC2(C(=O)NCCCN2C)CC1
• Canonical SMILES: CN1CCCNC(=O)C21CCN(CC2)C(=O)c1cnccc1C
• InChI: InChI=1S/C17H24N4O2/c1-13-4-8-18-12-14(13)15(22)21-10-5-17(6-11-21)16(23)19-7-3-9-20(17)2/h4,8,12H,3,5-7,9-11H2,1-2H3,(H,19,23)
• InChIKey: XPLDYNJIOXUMIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-3-(4-methylpyridine-3-carbonyl)-3,7,11-triazaspiro[5.6]dodecan-12-one
• IUPAC传统名: 7-methyl-3-(4-methylpyridine-3-carbonyl)-3,7,11-triazaspiro[5.6]dodecan-12-one
• 别名: 7-methyl-3-[(4-methylpyridin-3-yl)carbonyl]-3,7,11-triazaspiro[5.6]dodecan-12-one

理论计算性质

JChem

• Acid pKa: 13.858422
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.6249328
• LogD (pH = 7.4): -0.87700903
• Log P: -0.39490795
• 摩尔折射率: 89.0049 cm^3
• 极化性: 33.73344 Å^3
• 极化表面积: 65.54 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: 4
• 质子供体: 1
• Log P: -0.79
• LOG S: -2.14
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 1