(1S,2Z,5R)-2-(1-{[2-(cyclohex-1-en-1-yl)ethyl]amino}ethylidene)-6,6-dimethylbicyclo[3.1.0]hexan-3-one

• ChemBase编号: 192946
• 分子式: C18H27NO
• 平均质量: 273.41308
• 单一同位素质量: 273.20926449
• SMILES: [C@@H]12C([C@@H]1CC(=O)/C/2=C(\NCCC1=CCCCC1)/C)(C)C
• Canonical SMILES: C/C(=C\1/C(=O)C[C@@H]2[C@H]1C2(C)C)/NCCC1=CCCCC1
• InChI: InChI=1S/C18H27NO/c1-12(19-10-9-13-7-5-4-6-8-13)16-15(20)11-14-17(16)18(14,2)3/h7,14,17,19H,4-6,8-11H2,1-3H3/b16-12+/t14-,17-/m1/s1
• InChIKey: SKTIPNHCNOKTSS-QYPACOJMSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2Z,5R)-2-(1-{[2-(cyclohex-1-en-1-yl)ethyl]amino}ethylidene)-6,6-dimethylbicyclo[3.1.0]hexan-3-one
• IUPAC传统名: (1S,2Z,5R)-2-(1-{[2-(cyclohex-1-en-1-yl)ethyl]amino}ethylidene)-6,6-dimethylbicyclo[3.1.0]hexan-3-one

登记号

• PubChem SID: 164248856
• PubChem CID: 16397961

理论计算性质

• Acid pKa: 19.539787
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.891917
• LogD (pH = 7.4): 3.0970316
• Log P: 3.1003883
• 摩尔折射率: 85.2439 cm^3
• 极化性: 32.43561 Å^3
• 极化表面积: 29.1 Å^2
• 可自由旋转的化学键: 4
• 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