N-{1-[(1S,2E,5R)-6,6-dimethyl-3-oxobicyclo[3.1.0]hexan-2-ylidene]ethyl}pyridine-2-carboxamide

• ChemBase编号: 190036
• 分子式: C16H18N2O2
• 平均质量: 270.32632
• 单一同位素质量: 270.13682783
• SMILES: [C@@H]12C([C@@H]1CC(=O)/C/2=C(/NC(=O)c1ncccc1)\C)(C)C
• Canonical SMILES: C/C(=C/1\C(=O)C[C@@H]2[C@H]1C2(C)C)/NC(=O)c1ccccn1
• InChI: InChI=1S/C16H18N2O2/c1-9(18-15(20)11-6-4-5-7-17-11)13-12(19)8-10-14(13)16(10,2)3/h4-7,10,14H,8H2,1-3H3,(H,18,20)/b13-9-/t10-,14-/m1/s1
• InChIKey: QJFDSRNMUUFUIQ-WGQGCQLISA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(1S,2E,5R)-6,6-dimethyl-3-oxobicyclo[3.1.0]hexan-2-ylidene]ethyl}pyridine-2-carboxamide
• IUPAC传统名: N-{1-[(1S,2E,5R)-6,6-dimethyl-3-oxobicyclo[3.1.0]hexan-2-ylidene]ethyl}pyridine-2-carboxamide

登记号

• PubChem SID: 164245946
• PubChem CID: 7079069

理论计算性质

• Acid pKa: 11.834081
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4336747
• LogD (pH = 7.4): 1.4336737
• Log P: 1.433688
• 摩尔折射率: 76.7817 cm^3
• 极化性: 29.05953 Å^3
• 极化表面积: 59.06 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