(1S,2E,5R)-6,6-dimethyl-2-[1-(4-phenylpiperazin-1-yl)ethylidene]bicyclo[3.1.0]hexan-3-one

• ChemBase编号: 201664
• 分子式: C20H26N2O
• 平均质量: 310.43324
• 单一同位素质量: 310.20451346
• SMILES: [C@@H]12/C(=C(\N3CCN(CC3)c3ccccc3)/C)/C(=O)C[C@H]2C1(C)C
• Canonical SMILES: C/C(=C/1\C(=O)C[C@@H]2[C@H]1C2(C)C)/N1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C20H26N2O/c1-14(18-17(23)13-16-19(18)20(16,2)3)21-9-11-22(12-10-21)15-7-5-4-6-8-15/h4-8,16,19H,9-13H2,1-3H3/b18-14-/t16-,19-/m1/s1
• InChIKey: WPNUJHHSMYIADA-KKJHOPATSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2E,5R)-6,6-dimethyl-2-[1-(4-phenylpiperazin-1-yl)ethylidene]bicyclo[3.1.0]hexan-3-one
• IUPAC传统名: (1S,2E,5R)-6,6-dimethyl-2-[1-(4-phenylpiperazin-1-yl)ethylidene]bicyclo[3.1.0]hexan-3-one

登记号

• PubChem SID: 164257574
• PubChem CID: 7069679

理论计算性质

• Acid pKa: 19.4473
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3838012
• LogD (pH = 7.4): 3.120899
• Log P: 3.1463573
• 摩尔折射率: 95.8142 cm^3
• 极化性: 36.04247 Å^3
• 极化表面积: 23.55 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