5-methyl-1-{2-oxo-2-[(1S,5R)-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 653760
• 分子式: C18H22N6O3
• 平均质量: 370.40568
• 单一同位素质量: 370.17533859
• SMILES: [nH]1c(=O)n(cc(c1=O)C)CC(=O)N1[C@H]2CN(c3ncccn3)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)c1ncccn1)Cn1cc(C)c(=O)[nH]c1=O
• InChI: InChI=1S/C18H22N6O3/c1-12-7-23(18(27)21-16(12)26)11-15(25)24-9-13-3-4-14(24)10-22(8-13)17-19-5-2-6-20-17/h2,5-7,13-14H,3-4,8-11H2,1H3,(H,21,26,27)/t13-,14+/m0/s1
• InChIKey: FYHONGJEJBSSPA-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-1-{2-oxo-2-[(1S,5R)-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-methyl-1-{2-oxo-2-[(1S,5R)-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethyl}-3H-pyrimidine-2,4-dione
• 别名: 5-methyl-1-{2-oxo-2-[(1S*,5R*)-3-(2-pyrimidinyl)-3,6-diazabicyclo[3.2.2]non-6-yl]ethyl}-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• Acid pKa: 10.001405
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.056237746
• LogD (pH = 7.4): -0.055170827
• Log P: -0.05407002
• 摩尔折射率: 97.9036 cm^3
• 极化性: 36.74935 Å^3
• 极化表面积: 98.74 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.66
• LOG S: -2.46
• 极化表面积: 104.19 Å^2
• 可自由旋转的化学键: 3