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

• ChemBase编号: 211038
• 分子式: C17H24N4O3
• 平均质量: 332.39746
• 单一同位素质量: 332.18484065
• SMILES: c1(c(c(=O)[nH]c(=O)[nH]1)C)C1N2C[C@@]3(C(=O)[C@](C2)(CN1C3)CC)CC
• Canonical SMILES: CC[C@]12CN3C[C@@](C2=O)(CN(C1)C3c1[nH]c(=O)[nH]c(=O)c1C)CC
• InChI: InChI=1S/C17H24N4O3/c1-4-16-6-20-8-17(5-2,14(16)23)9-21(7-16)13(20)11-10(3)12(22)19-15(24)18-11/h13H,4-9H2,1-3H3,(H2,18,19,22,24)/t13?,16-,17+
• InChIKey: RSJYJOOCTSZXQM-FUCXHRTASA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-6-[(5s,7s)-5,7-diethyl-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-diethyl-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: 164266948
• PubChem CID: 4837396

理论计算性质

• Acid pKa: 9.769103
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0823354
• LogD (pH = 7.4): 1.2891349
• Log P: 1.294405
• 摩尔折射率: 89.0279 cm^3
• 极化性: 34.46432 Å^3
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 3
• 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