5-methyl-6-[(5s,7s)-5,7-dimethyl-6-oxo-1,3-diazatricyclo[3.3.1.13,7]decan-2-yl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 211123
• 分子式: C15H20N4O3
• 平均质量: 304.3443
• 单一同位素质量: 304.15354052
• SMILES: c1(c(c(=O)[nH]c(=O)[nH]1)C)C1N2C[C@@]3(C(=O)[C@](C2)(CN1C3)C)C
• Canonical SMILES: O=c1[nH]c(=O)c(c([nH]1)C1N2C[C@]3(CN1C[C@@](C2)(C3=O)C)C)C
• InChI: InChI=1S/C15H20N4O3/c1-8-9(16-13(22)17-10(8)20)11-18-4-14(2)5-19(11)7-15(3,6-18)12(14)21/h11H,4-7H2,1-3H3,(H2,16,17,20,22)/t11?,14-,15+
• InChIKey: GMUGFVHOWGHSTH-PHTAMDTFSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-6-[(5s,7s)-5,7-dimethyl-6-oxo-1,3-diazatricyclo[3.3.1.1^3,^7]decan-2-yl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-methyl-6-[(1r,5R,7S)-5,7-dimethyl-6-oxo-1,3-diazatricyclo[3.3.1.1^3,^7]decan-2-yl]-1,3-dihydropyrimidine-2,4-dione

登记号

• PubChem SID: 164267033
• PubChem CID: 4837611

理论计算性质

• Acid pKa: 9.76909
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.30414084
• LogD (pH = 7.4): 0.4020009
• Log P: 0.40526766
• 摩尔折射率: 79.8259 cm^3
• 极化性: 30.79904 Å^3
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds