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

• ChemBase编号: 424587
• 分子式: C20H26N6O
• 平均质量: 366.46004
• 单一同位素质量: 366.21680948
• SMILES: C12(C(=O)NCCCN1C)CCN(Cc1cnc(nc1)c1ncccc1)CC2
• Canonical SMILES: CN1CCCNC(=O)C21CCN(CC2)Cc1cnc(nc1)c1ccccn1
• InChI: InChI=1S/C20H26N6O/c1-25-10-4-9-22-19(27)20(25)6-11-26(12-7-20)15-16-13-23-18(24-14-16)17-5-2-3-8-21-17/h2-3,5,8,13-14H,4,6-7,9-12,15H2,1H3,(H,22,27)
• InChIKey: WRIPLEGNKSLFRE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.065873
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.2777042
• LogD (pH = 7.4): -0.80921084
• Log P: 0.41809484
• 摩尔折射率: 115.338 cm^3
• 极化性: 40.985916 Å^3
• 极化表面积: 74.25 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: 6
• 质子供体: 1
• Log P: 0.25
• LOG S: -3.4
• 极化表面积: 74.25 Å^2
• 可自由旋转的化学键: 3