6-hydroxy-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]non-8-ene-7-carboxamide

• ChemBase编号: 181009
• 分子式: C11H17N3O2
• 平均质量: 223.27158
• 单一同位素质量: 223.1320768
• SMILES: N1(C2(C(C3C(C3C2)(C)C)C(=N1)C)O)C(=O)N
• Canonical SMILES: CC1=NN(C2(C1C1C(C1(C)C)C2)O)C(=O)N
• InChI: InChI=1S/C11H17N3O2/c1-5-7-8-6(10(8,2)3)4-11(7,16)14(13-5)9(12)15/h6-8,16H,4H2,1-3H3,(H2,12,15)
• InChIKey: XJSFANPLCWXPHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-hydroxy-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.0^2,^4]non-8-ene-7-carboxamide
• IUPAC传统名: 6-hydroxy-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.0^2,^4]non-8-ene-7-carboxamide

登记号

• PubChem SID: 164236919
• PubChem CID: 2729415

理论计算性质

• Acid pKa: 12.249266
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.21073675
• LogD (pH = 7.4): 0.21074013
• Log P: 0.21074638
• 摩尔折射率: 57.842 cm^3
• 极化性: 22.547203 Å^3
• 极化表面积: 78.92 Å^2
• 可自由旋转的化学键: 0
• 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