6-{3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecane-11-carbonyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 424387
• 分子式: C16H25N5O3
• 平均质量: 335.4014
• 单一同位素质量: 335.19573969
• SMILES: c1(cc(=O)[nH]c(=O)[nH]1)C(=O)N1CC2(N(CCC1)C)CCN(CC2)C
• Canonical SMILES: CN1CCC2(CC1)CN(CCCN2C)C(=O)c1cc(=O)[nH]c(=O)[nH]1
• InChI: InChI=1S/C16H25N5O3/c1-19-8-4-16(5-9-19)11-21(7-3-6-20(16)2)14(23)12-10-13(22)18-15(24)17-12/h10H,3-9,11H2,1-2H3,(H2,17,18,22,24)
• InChIKey: BMVLGGWGMISZAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecane-11-carbonyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 6-{3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecane-11-carbonyl}-1,3-dihydropyrimidine-2,4-dione
• 别名: 6-[(3,7-dimethyl-3,7,11-triazaspiro[5.6]dodec-11-yl)carbonyl]pyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 9.410344
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -6.3560057
• LogD (pH = 7.4): -3.7132525
• Log P: -2.5878568
• 摩尔折射率: 91.1464 cm^3
• 极化性: 34.500393 Å^3
• 极化表面积: 84.99 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: 5
• 质子供体: 2
• Log P: -0.37
• LOG S: -2.64
• 极化表面积: 92.51 Å^2
• 可自由旋转的化学键: 1