2-(dimethylamino)-8-{[2-(morpholin-4-yl)pyrimidin-5-yl]methyl}-1,3,8-triazaspiro[4.5]dec-1-en-4-one

• ChemBase编号: 513580
• 分子式: C18H27N7O2
• 平均质量: 373.45268
• 单一同位素质量: 373.22262314
• SMILES: C1(=NC2(C(=O)N1)CCN(Cc1cnc(nc1)N1CCOCC1)CC2)N(C)C
• Canonical SMILES: CN(C1=NC2(C(=O)N1)CCN(CC2)Cc1cnc(nc1)N1CCOCC1)C
• InChI: InChI=1S/C18H27N7O2/c1-23(2)17-21-15(26)18(22-17)3-5-24(6-4-18)13-14-11-19-16(20-12-14)25-7-9-27-10-8-25/h11-12H,3-10,13H2,1-2H3,(H,21,22,26)
• InChIKey: FWRZMFHUYWESRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-8-{[2-(morpholin-4-yl)pyrimidin-5-yl]methyl}-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• IUPAC传统名: 2-(dimethylamino)-8-{[2-(morpholin-4-yl)pyrimidin-5-yl]methyl}-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• 别名: 2-(dimethylamino)-8-[(2-morpholin-4-ylpyrimidin-5-yl)methyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one

理论计算性质

JChem

• Acid pKa: 13.026811
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -2.7406063
• LogD (pH = 7.4): -0.7065741
• Log P: -0.21656136
• 摩尔折射率: 103.5115 cm^3
• 极化性: 38.60676 Å^3
• 极化表面积: 86.19 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: -0.35
• LOG S: -2.93
• 极化表面积: 86.19 Å^2
• 可自由旋转的化学键: 4