(1S,9R)-11-(4,6-dimethyl-2-oxo-2H-pyran-5-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase编号: 194713
• 分子式: C19H20N2O4
• 平均质量: 340.3731
• 单一同位素质量: 340.14230713
• SMILES: c1(C(=O)N2C[C@H]3c4n(c(=O)ccc4)C[C@@H](C2)C3)c(oc(=O)cc1C)C
• Canonical SMILES: O=c1cc(C)c(c(o1)C)C(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C19H20N2O4/c1-11-6-17(23)25-12(2)18(11)19(24)20-8-13-7-14(10-20)15-4-3-5-16(22)21(15)9-13/h3-6,13-14H,7-10H2,1-2H3
• InChIKey: XIHARTMDURTZRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1S,9R)-11-(4,6-dimethyl-2-oxo-2H-pyran-5-carbonyl)-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC传统名: (1S,9R)-11-(2,4-dimethyl-6-oxopyran-3-carbonyl)-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one

登记号

• PubChem SID: 164250623
• PubChem CID: 906902

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.17881562
• LogD (pH = 7.4): 0.17993051
• Log P: 0.17994474
• 摩尔折射率: 96.0463 cm^3
• 极化性: 35.05599 Å^3
• 极化表面积: 66.92 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

• 简要说明: Isomers
• 分类: Derivatives & analogs of Natural Compounds