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

• ChemBase编号: 211844
• 分子式: C19H28N4O3
• 平均质量: 360.45062
• 单一同位素质量: 360.21614078
• SMILES: [C@]12(C(=O)[C@@]3(CN(C(c4c(c(=O)[nH]c(=O)[nH]4)C)N(C1)C3)C2)C(C)C)C(C)C
• Canonical SMILES: O=c1[nH]c(=O)c(c([nH]1)C1N2C[C@@]3(CN1C[C@](C2)(C3=O)C(C)C)C(C)C)C
• InChI: InChI=1S/C19H28N4O3/c1-10(2)18-6-22-8-19(11(3)4,16(18)25)9-23(7-18)15(22)13-12(5)14(24)21-17(26)20-13/h10-11,15H,6-9H2,1-5H3,(H2,20,21,24,26)/t15?,18-,19+
• InChIKey: OKVCZGRVRAJOTO-QNBRMCRTSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-6-[(5s,7s)-6-oxo-5,7-bis(propan-2-yl)-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-diisopropyl-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: 164267754
• PubChem CID: 4839242

理论计算性质

• Acid pKa: 9.76914
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.4598349
• LogD (pH = 7.4): 1.8581294
• Log P: 1.8684433
• 摩尔折射率: 98.1251 cm^3
• 极化性: 38.13435 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