6-{3,9-diazaspiro[5.6]dodecane-9-carbonyl}-3,5-dimethyl-3H,4H-thieno[2,3-d]pyrimidin-4-one

• ChemBase编号: 515701
• 分子式: C19H26N4O2S
• 平均质量: 374.50034
• 单一同位素质量: 374.17764709
• SMILES: c12c(sc(c1C)C(=O)N1CCC3(CCC1)CCNCC3)ncn(c2=O)C
• Canonical SMILES: O=C(c1sc2c(c1C)c(=O)n(cn2)C)N1CCCC2(CC1)CCNCC2
• InChI: InChI=1S/C19H26N4O2S/c1-13-14-16(21-12-22(2)17(14)24)26-15(13)18(25)23-10-3-4-19(7-11-23)5-8-20-9-6-19/h12,20H,3-11H2,1-2H3
• InChIKey: MOCRFTIHKORPTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{3,9-diazaspiro[5.6]dodecane-9-carbonyl}-3,5-dimethyl-3H,4H-thieno[2,3-d]pyrimidin-4-one
• IUPAC传统名: 6-{3,9-diazaspiro[5.6]dodecane-9-carbonyl}-3,5-dimethylthieno[2,3-d]pyrimidin-4-one
• 别名: 6-(3,9-diazaspiro[5.6]dodec-9-ylcarbonyl)-3,5-dimethylthieno[2,3-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6502143
• LogD (pH = 7.4): -1.1770244
• Log P: 1.5807658
• 摩尔折射率: 104.7558 cm^3
• 极化性: 38.63528 Å^3
• 极化表面积: 65.01 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.15
• LOG S: -2.91
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 1