2-(4,6-dimethoxypyrimidin-2-yl)-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 831226
• 分子式: C17H26N4O4
• 平均质量: 350.41274
• 单一同位素质量: 350.19540533
• SMILES: c1(nc(cc(n1)OC)OC)N1CC2(C(=O)N(CCC2)CCOC)CC1
• Canonical SMILES: COCCN1CCCC2(C1=O)CCN(C2)c1nc(OC)cc(n1)OC
• InChI: InChI=1S/C17H26N4O4/c1-23-10-9-20-7-4-5-17(15(20)22)6-8-21(12-17)16-18-13(24-2)11-14(19-16)25-3/h11H,4-10,12H2,1-3H3
• InChIKey: PZZBXMQTPHLZTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4,6-dimethoxypyrimidin-2-yl)-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-(4,6-dimethoxypyrimidin-2-yl)-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-(4,6-dimethoxy-2-pyrimidinyl)-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.5890625
• LogD (pH = 7.4): 1.6147338
• Log P: 1.6150714
• 摩尔折射率: 94.3067 cm^3
• 极化性: 35.49416 Å^3
• 极化表面积: 77.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.67
• LOG S: -4.04
• 极化表面积: 77.02 Å^2
• 可自由旋转的化学键: 6