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

• ChemBase编号: 194296
• 分子式: C16H28N2O
• 平均质量: 264.40632
• 单一同位素质量: 264.22016353
• SMILES: [C@@H]12C([C@@H]1CC(=O)/C/2=C(\NCCN(CC)CC)/C)(C)C
• Canonical SMILES: CCN(CCN/C(=C/1\C(=O)C[C@@H]2[C@H]1C2(C)C)/C)CC
• InChI: InChI=1S/C16H28N2O/c1-6-18(7-2)9-8-17-11(3)14-13(19)10-12-15(14)16(12,4)5/h12,15,17H,6-10H2,1-5H3/b14-11+/t12-,15-/m1/s1
• InChIKey: HMZRNYBGQGZTGX-PVSIZGGZSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164250206
• PubChem CID: 16398286

理论计算性质

• Acid pKa: 19.563717
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.1611143
• LogD (pH = 7.4): 0.5801037
• Log P: 1.75733
• 摩尔折射率: 81.4872 cm^3
• 极化性: 31.242338 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 6
• 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