5-{1,8-dioxa-4,11-diazaspiro[5.6]dodecane-4-carbonyl}-N,N,4-trimethylpyrimidin-2-amine

• ChemBase编号: 584783
• 分子式: C16H25N5O3
• 平均质量: 335.4014
• 单一同位素质量: 335.19573969
• SMILES: C(=O)(c1c(nc(nc1)N(C)C)C)N1CC2(OCC1)CNCCOC2
• Canonical SMILES: O=C(c1cnc(nc1C)N(C)C)N1CCOC2(C1)CNCCOC2
• InChI: InChI=1S/C16H25N5O3/c1-12-13(8-18-15(19-12)20(2)3)14(22)21-5-7-24-16(10-21)9-17-4-6-23-11-16/h8,17H,4-7,9-11H2,1-3H3
• InChIKey: GOFUARHVVZOXMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1,8-dioxa-4,11-diazaspiro[5.6]dodecane-4-carbonyl}-N,N,4-trimethylpyrimidin-2-amine
• IUPAC传统名: 5-{1,8-dioxa-4,11-diazaspiro[5.6]dodecane-4-carbonyl}-N,N,4-trimethylpyrimidin-2-amine
• 别名: 5-(1,8-dioxa-4,11-diazaspiro[5.6]dodec-4-ylcarbonyl)-N,N,4-trimethylpyrimidin-2-amine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -3.5777078
• LogD (pH = 7.4): -2.0856304
• Log P: -0.5519406
• 摩尔折射率: 90.9934 cm^3
• 极化性: 34.208675 Å^3
• 极化表面积: 79.82 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.52
• LOG S: -2.51
• 极化表面积: 79.82 Å^2
• 可自由旋转的化学键: 2