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

• ChemBase编号: 211512
• 分子式: C19H28N4O3
• 平均质量: 360.45062
• 单一同位素质量: 360.21614078
• SMILES: c1(c(c(=O)[nH]c(=O)[nH]1)C)C1N2C[C@@]3(C(=O)[C@](C2)(CN1C3)CCC)CCC
• Canonical SMILES: CCC[C@]12CN3C[C@@](C2=O)(CN(C1)C3c1[nH]c(=O)[nH]c(=O)c1C)CCC
• InChI: InChI=1S/C19H28N4O3/c1-4-6-18-8-22-10-19(7-5-2,16(18)25)11-23(9-18)15(22)13-12(3)14(24)21-17(26)20-13/h15H,4-11H2,1-3H3,(H2,20,21,24,26)/t15?,18-,19+
• InChIKey: CVXVURTZBRHGSZ-QNBRMCRTSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164267422
• PubChem CID: 4838493

理论计算性质

• Acid pKa: 9.769109
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.9354426
• LogD (pH = 7.4): 2.1775062
• Log P: 2.1835423
• 摩尔折射率: 98.2299 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: 5
• 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