N-{1-[(1S,2Z,5R)-6,6-dimethyl-3-oxobicyclo[3.1.0]hexan-2-ylidene]ethyl}-4,6-dimethyl-2-oxo-2H-pyran-5-carboxamide

• ChemBase编号: 189511
• 分子式: C18H21NO4
• 平均质量: 315.36364
• 单一同位素质量: 315.14705816
• SMILES: [C@@H]12C([C@@H]1CC(=O)/C/2=C(\NC(=O)c1c(oc(=O)cc1C)C)/C)(C)C
• Canonical SMILES: O=c1cc(C)c(c(o1)C)C(=O)N/C(=C/1\C(=O)C[C@@H]2[C@H]1C2(C)C)/C
• InChI: InChI=1S/C18H21NO4/c1-8-6-13(21)23-10(3)14(8)17(22)19-9(2)15-12(20)7-11-16(15)18(11,4)5/h6,11,16H,7H2,1-5H3,(H,19,22)/b15-9+/t11-,16-/m1/s1
• InChIKey: MDGQZQOQALZQLQ-GHMXFTRZSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(1S,2Z,5R)-6,6-dimethyl-3-oxobicyclo[3.1.0]hexan-2-ylidene]ethyl}-4,6-dimethyl-2-oxo-2H-pyran-5-carboxamide
• IUPAC传统名: N-{1-[(1S,2Z,5R)-6,6-dimethyl-3-oxobicyclo[3.1.0]hexan-2-ylidene]ethyl}-2,4-dimethyl-6-oxopyran-3-carboxamide

登记号

• PubChem SID: 164245421
• PubChem CID: 7078892

理论计算性质

• Acid pKa: 13.645154
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2611917
• LogD (pH = 7.4): 1.2611915
• Log P: 1.2611917
• 摩尔折射率: 88.1922 cm^3
• 极化性: 33.0372 Å^3
• 极化表面积: 72.47 Å^2
• 可自由旋转的化学键: 2
• 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