1,3-dimethyl-6-[(1S,6R)-3-methyl-4-oxo-3,9-diazabicyclo[4.2.1]nonane-9-carbonyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 740835
• 分子式: C15H20N4O4
• 平均质量: 320.3437
• 单一同位素质量: 320.14845514
• SMILES: c1(C(=O)N2[C@H]3CC(=O)N(C[C@@H]2CC3)C)n(c(=O)n(c(=O)c1)C)C
• Canonical SMILES: O=C1C[C@H]2CC[C@@H](CN1C)N2C(=O)c1cc(=O)n(c(=O)n1C)C
• InChI: InChI=1S/C15H20N4O4/c1-16-8-10-5-4-9(6-12(16)20)19(10)14(22)11-7-13(21)18(3)15(23)17(11)2/h7,9-10H,4-6,8H2,1-3H3/t9-,10+/m1/s1
• InChIKey: TVOZBNMFEGOBHM-ZJUUUORDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.4306911
• LogD (pH = 7.4): -1.4306906
• Log P: -1.4306906
• 摩尔折射率: 81.9956 cm^3
• 极化性: 30.898651 Å^3
• 极化表面积: 81.24 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: 4
• 质子供体: 0
• Log P: -0.79
• LOG S: -2.17
• 极化表面积: 84.62 Å^2
• 可自由旋转的化学键: 1