5-(2-{3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecan-11-yl}-2-oxoethyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 430707
• 分子式: C17H27N5O3
• 平均质量: 349.42798
• 单一同位素质量: 349.21138975
• SMILES: [nH]1c(=O)c(c[nH]c1=O)CC(=O)N1CC2(N(CCC1)C)CCN(CC2)C
• Canonical SMILES: CN1CCC2(CC1)CN(CCCN2C)C(=O)Cc1c[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C17H27N5O3/c1-20-8-4-17(5-9-20)12-22(7-3-6-21(17)2)14(23)10-13-11-18-16(25)19-15(13)24/h11H,3-10,12H2,1-2H3,(H2,18,19,24,25)
• InChIKey: JZIDKASICUMCTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-{3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecan-11-yl}-2-oxoethyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-(2-{3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecan-11-yl}-2-oxoethyl)-1,3-dihydropyrimidine-2,4-dione
• 别名: 5-[2-(3,7-dimethyl-3,7,11-triazaspiro[5.6]dodec-11-yl)-2-oxoethyl]pyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 9.840581
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -6.517485
• LogD (pH = 7.4): -3.8777533
• Log P: -2.4072683
• 摩尔折射率: 94.4646 cm^3
• 极化性: 36.33347 Å^3
• 极化表面积: 84.99 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: 5
• 质子供体: 2
• Log P: 0.6
• LOG S: -2.26
• 极化表面积: 92.51 Å^2
• 可自由旋转的化学键: 2