3-methyl-5-(2-{7-methyl-12-oxo-3,7,11-triazaspiro[5.6]dodecan-3-yl}-2-oxoethyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 640339
• 分子式: C17H25N5O4
• 平均质量: 363.4115
• 单一同位素质量: 363.19065431
• SMILES: n1(c(=O)c(c[nH]c1=O)CC(=O)N1CCC2(C(=O)NCCCN2C)CC1)C
• Canonical SMILES: O=C(N1CCC2(CC1)N(C)CCCNC2=O)Cc1c[nH]c(=O)n(c1=O)C
• InChI: InChI=1S/C17H25N5O4/c1-20-7-3-6-18-15(25)17(20)4-8-22(9-5-17)13(23)10-12-11-19-16(26)21(2)14(12)24/h11H,3-10H2,1-2H3,(H,18,25)(H,19,26)
• InChIKey: WTXLSUAZEWDJGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-5-(2-{7-methyl-12-oxo-3,7,11-triazaspiro[5.6]dodecan-3-yl}-2-oxoethyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 3-methyl-5-(2-{7-methyl-12-oxo-3,7,11-triazaspiro[5.6]dodecan-3-yl}-2-oxoethyl)-1H-pyrimidine-2,4-dione
• 别名: 3-methyl-5-[2-(7-methyl-12-oxo-3,7,11-triazaspiro[5.6]dodec-3-yl)-2-oxoethyl]pyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 10.558572
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.667449
• LogD (pH = 7.4): -2.947615
• Log P: -2.4332232
• 摩尔折射率: 94.2959 cm^3
• 极化性: 36.07902 Å^3
• 极化表面积: 102.06 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: -0.7
• LOG S: -2.56
• 极化表面积: 107.51 Å^2
• 可自由旋转的化学键: 2