5-(2-{1,9-dimethyl-1,4,9-triazaspiro[5.5]undecan-4-yl}-2-oxoethyl)-6-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 563730
• 分子式: C17H27N5O3
• 平均质量: 349.42798
• 单一同位素质量: 349.21138975
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1C)CC(=O)N1CC2(N(CC1)C)CCN(CC2)C
• Canonical SMILES: CN1CCC2(CC1)CN(CCN2C)C(=O)Cc1c(C)[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C17H27N5O3/c1-12-13(15(24)19-16(25)18-12)10-14(23)22-9-8-21(3)17(11-22)4-6-20(2)7-5-17/h4-11H2,1-3H3,(H2,18,19,24,25)
• InChIKey: ZLPPLPDAURRGMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-{1,9-dimethyl-1,4,9-triazaspiro[5.5]undecan-4-yl}-2-oxoethyl)-6-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-(2-{1,9-dimethyl-1,4,9-triazaspiro[5.5]undecan-4-yl}-2-oxoethyl)-6-methyl-1,3-dihydropyrimidine-2,4-dione
• 别名: 5-[2-(1,9-dimethyl-1,4,9-triazaspiro[5.5]undec-4-yl)-2-oxoethyl]-6-methylpyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 9.985231
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -5.6754317
• LogD (pH = 7.4): -3.3279786
• Log P: -2.0432675
• 摩尔折射率: 95.4183 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: 0.8
• LOG S: -2.43
• 极化表面积: 92.51 Å^2
• 可自由旋转的化学键: 2