3-methyl-5-{2-[(1S,6R)-3-methyl-4-oxo-3,9-diazabicyclo[4.2.1]nonan-9-yl]-2-oxoethyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 518030
• 分子式: C15H20N4O4
• 平均质量: 320.3437
• 单一同位素质量: 320.14845514
• SMILES: n1(c(=O)c(c[nH]c1=O)CC(=O)N1[C@H]2CC(=O)N(C[C@@H]1CC2)C)C
• Canonical SMILES: O=C(N1[C@H]2CC[C@@H]1CC(=O)N(C2)C)Cc1c[nH]c(=O)n(c1=O)C
• InChI: InChI=1S/C15H20N4O4/c1-17-8-11-4-3-10(6-12(17)20)19(11)13(21)5-9-7-16-15(23)18(2)14(9)22/h7,10-11H,3-6,8H2,1-2H3,(H,16,23)/t10-,11+/m1/s1
• InChIKey: MBFBBFFIGAXTJD-MNOVXSKESA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-5-{2-[(1S,6R)-3-methyl-4-oxo-3,9-diazabicyclo[4.2.1]nonan-9-yl]-2-oxoethyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 3-methyl-5-{2-[(1S,6R)-3-methyl-4-oxo-3,9-diazabicyclo[4.2.1]nonan-9-yl]-2-oxoethyl}-1H-pyrimidine-2,4-dione
• 别名: 3-methyl-5-{2-[(1S*,6R*)-3-methyl-4-oxo-3,9-diazabicyclo[4.2.1]non-9-yl]-2-oxoethyl}pyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 10.557913
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7621197
• LogD (pH = 7.4): -1.7624142
• Log P: -1.7621158
• 摩尔折射率: 80.4171 cm^3
• 极化性: 30.898651 Å^3
• 极化表面积: 90.03 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: 4
• 质子供体: 1
• Log P: -0.46
• LOG S: -2.45
• 极化表面积: 95.48 Å^2
• 可自由旋转的化学键: 2