(1S,2Z,5R)-2-[1-(cyclohexylamino)ethylidene]-6,6-dimethylbicyclo[3.1.0]hexan-3-one

• ChemBase编号: 193165
• 分子式: C16H25NO
• 平均质量: 247.3758
• 单一同位素质量: 247.19361443
• SMILES: [C@@H]12C([C@@H]1CC(=O)/C/2=C(/NC1CCCCC1)\C)(C)C
• Canonical SMILES: C/C(=C/1\C(=O)C[C@@H]2[C@H]1C2(C)C)/NC1CCCCC1
• InChI: InChI=1S/C16H25NO/c1-10(17-11-7-5-4-6-8-11)14-13(18)9-12-15(14)16(12,2)3/h11-12,15,17H,4-9H2,1-3H3/b14-10-/t12-,15-/m1/s1
• InChIKey: SQBCITVJQZPSFB-QPMGALROSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2Z,5R)-2-[1-(cyclohexylamino)ethylidene]-6,6-dimethylbicyclo[3.1.0]hexan-3-one
• IUPAC传统名: (1S,2Z,5R)-2-[1-(cyclohexylamino)ethylidene]-6,6-dimethylbicyclo[3.1.0]hexan-3-one

登记号

• PubChem SID: 164249075
• PubChem CID: 71753143

理论计算性质

• Acid pKa: 19.52549
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.5058305
• LogD (pH = 7.4): 2.8184597
• Log P: 2.82434
• 摩尔折射率: 74.9851 cm^3
• 极化性: 28.984049 Å^3
• 极化表面积: 29.1 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