7-methyl-3-{[2-(2-methylphenyl)pyrimidin-5-yl]methyl}-3,7,11-triazaspiro[5.6]dodecan-12-one

• ChemBase编号: 525896
• 分子式: C22H29N5O
• 平均质量: 379.49856
• 单一同位素质量: 379.23721057
• SMILES: C12(C(=O)NCCCN1C)CCN(Cc1cnc(nc1)c1c(C)cccc1)CC2
• Canonical SMILES: CN1CCCNC(=O)C21CCN(CC2)Cc1cnc(nc1)c1ccccc1C
• InChI: InChI=1S/C22H29N5O/c1-17-6-3-4-7-19(17)20-24-14-18(15-25-20)16-27-12-8-22(9-13-27)21(28)23-10-5-11-26(22)2/h3-4,6-7,14-15H,5,8-13,16H2,1-2H3,(H,23,28)
• InChIKey: BBKDSTQSUBHNOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-3-{[2-(2-methylphenyl)pyrimidin-5-yl]methyl}-3,7,11-triazaspiro[5.6]dodecan-12-one
• IUPAC传统名: 7-methyl-3-{[2-(2-methylphenyl)pyrimidin-5-yl]methyl}-3,7,11-triazaspiro[5.6]dodecan-12-one
• 别名: 7-methyl-3-{[2-(2-methylphenyl)pyrimidin-5-yl]methyl}-3,7,11-triazaspiro[5.6]dodecan-12-one

理论计算性质

JChem

• Acid pKa: 14.084619
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.9684969
• LogD (pH = 7.4): 0.5160997
• Log P: 1.7645558
• 摩尔折射率: 122.9081 cm^3
• 极化性: 43.647987 Å^3
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.79
• LOG S: -3.5
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 3