(1S,2Z,5R)-6,6-dimethyl-2-{1-[(pyridin-2-ylmethyl)amino]ethylidene}bicyclo[3.1.0]hexan-3-one

• ChemBase编号: 193322
• 分子式: C16H20N2O
• 平均质量: 256.3428
• 单一同位素质量: 256.15756327
• SMILES: [C@@H]12C([C@@H]1CC(=O)/C/2=C(\NCc1ncccc1)/C)(C)C
• Canonical SMILES: C/C(=C\1/C(=O)C[C@@H]2[C@H]1C2(C)C)/NCc1ccccn1
• InChI: InChI=1S/C16H20N2O/c1-10(18-9-11-6-4-5-7-17-11)14-13(19)8-12-15(14)16(12,2)3/h4-7,12,15,18H,8-9H2,1-3H3/b14-10+/t12-,15-/m1/s1
• InChIKey: BHDWUSPFMXNWCW-RUDQYUADSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2Z,5R)-6,6-dimethyl-2-{1-[(pyridin-2-ylmethyl)amino]ethylidene}bicyclo[3.1.0]hexan-3-one
• IUPAC传统名: (1S,2Z,5R)-6,6-dimethyl-2-{1-[(pyridin-2-ylmethyl)amino]ethylidene}bicyclo[3.1.0]hexan-3-one

登记号

• PubChem SID: 164249232
• PubChem CID: 5417059

理论计算性质

• Acid pKa: 19.633308
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5923213
• LogD (pH = 7.4): 1.6130706
• Log P: 1.613342
• 摩尔折射率: 75.9044 cm^3
• 极化性: 29.19546 Å^3
• 极化表面积: 41.99 Å^2
• 可自由旋转的化学键: 3
• 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