1-ethyl-8-{[2-(morpholin-4-yl)pyrimidin-5-yl]methyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 605066
• 分子式: C18H26N6O3
• 平均质量: 374.43744
• 单一同位素质量: 374.20663872
• SMILES: N1C(=O)N(C2(C1=O)CCN(Cc1cnc(nc1)N1CCOCC1)CC2)CC
• Canonical SMILES: CCN1C(=O)NC(=O)C21CCN(CC2)Cc1cnc(nc1)N1CCOCC1
• InChI: InChI=1S/C18H26N6O3/c1-2-24-17(26)21-15(25)18(24)3-5-22(6-4-18)13-14-11-19-16(20-12-14)23-7-9-27-10-8-23/h11-12H,2-10,13H2,1H3,(H,21,25,26)
• InChIKey: QKRUHFGYIYHXLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-8-{[2-(morpholin-4-yl)pyrimidin-5-yl]methyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-ethyl-8-{[2-(morpholin-4-yl)pyrimidin-5-yl]methyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-ethyl-8-{[2-(4-morpholinyl)-5-pyrimidinyl]methyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• Acid pKa: 10.457614
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.5133376
• LogD (pH = 7.4): -0.78590024
• Log P: -0.24549098
• 摩尔折射率: 100.9083 cm^3
• 极化性: 37.976677 Å^3
• 极化表面积: 90.9 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.02
• LOG S: -3.26
• 极化表面积: 90.9 Å^2
• 可自由旋转的化学键: 4