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

• ChemBase编号: 193096
• 分子式: C23H25NO
• 平均质量: 331.4507
• 单一同位素质量: 331.19361443
• SMILES: [C@@H]12C([C@@H]1CC(=O)/C/2=C(\NC(c1ccccc1)c1ccccc1)/C)(C)C
• Canonical SMILES: C/C(=C\1/C(=O)C[C@@H]2[C@H]1C2(C)C)/NC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C23H25NO/c1-15(20-19(25)14-18-21(20)23(18,2)3)24-22(16-10-6-4-7-11-16)17-12-8-5-9-13-17/h4-13,18,21-22,24H,14H2,1-3H3/b20-15+/t18-,21-/m1/s1
• InChIKey: HNYWDGXJXONHOD-JRJNRIIQSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164249006
• PubChem CID: 16397997

理论计算性质

• Acid pKa: 19.598352
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.521206
• LogD (pH = 7.4): 4.5336223
• Log P: 4.533783
• 摩尔折射率: 102.8663 cm^3
• 极化性: 39.73733 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