7-methyl-3-{[2-(morpholin-4-yl)pyrimidin-5-yl]methyl}-3,7,11-triazaspiro[5.6]dodecan-12-one

• ChemBase编号: 531379
• 分子式: C19H30N6O2
• 平均质量: 374.4805
• 单一同位素质量: 374.24302423
• SMILES: C12(C(=O)NCCCN1C)CCN(Cc1cnc(nc1)N1CCOCC1)CC2
• Canonical SMILES: CN1CCCNC(=O)C21CCN(CC2)Cc1cnc(nc1)N1CCOCC1
• InChI: InChI=1S/C19H30N6O2/c1-23-6-2-5-20-17(26)19(23)3-7-24(8-4-19)15-16-13-21-18(22-14-16)25-9-11-27-12-10-25/h13-14H,2-12,15H2,1H3,(H,20,26)
• InChIKey: IGIMOZXPESQNTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-3-{[2-(morpholin-4-yl)pyrimidin-5-yl]methyl}-3,7,11-triazaspiro[5.6]dodecan-12-one
• IUPAC传统名: 7-methyl-3-{[2-(morpholin-4-yl)pyrimidin-5-yl]methyl}-3,7,11-triazaspiro[5.6]dodecan-12-one
• 别名: 7-methyl-3-[(2-morpholin-4-ylpyrimidin-5-yl)methyl]-3,7,11-triazaspiro[5.6]dodecan-12-one

理论计算性质

JChem

• Acid pKa: 13.854205
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -3.8935864
• LogD (pH = 7.4): -1.564934
• Log P: -0.4024335
• 摩尔折射率: 105.9049 cm^3
• 极化性: 40.08228 Å^3
• 极化表面积: 73.83 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: -0.46
• LOG S: -2.85
• 极化表面积: 73.83 Å^2
• 可自由旋转的化学键: 3