N-benzyl-N-{1-[(1S,2Z,5R)-6,6-dimethyl-3-oxobicyclo[3.1.0]hexan-2-ylidene]ethyl}benzamide

• ChemBase编号: 185680
• 分子式: C24H25NO2
• 平均质量: 359.4608
• 单一同位素质量: 359.18852905
• SMILES: C\1(=C(\N(C(=O)c2ccccc2)Cc2ccccc2)/C)/[C@@H]2C([C@@H]2CC1=O)(C)C
• Canonical SMILES: O=C(N(/C(=C/1\C(=O)C[C@@H]2[C@H]1C2(C)C)/C)Cc1ccccc1)c1ccccc1
• InChI: InChI=1S/C24H25NO2/c1-16(21-20(26)14-19-22(21)24(19,2)3)25(15-17-10-6-4-7-11-17)23(27)18-12-8-5-9-13-18/h4-13,19,22H,14-15H2,1-3H3/b21-16+/t19-,22-/m1/s1
• InChIKey: XXGFUSUNUFURBD-BQHIXWCGSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-N-{1-[(1S,2Z,5R)-6,6-dimethyl-3-oxobicyclo[3.1.0]hexan-2-ylidene]ethyl}benzamide
• IUPAC传统名: N-benzyl-N-{1-[(1S,2Z,5R)-6,6-dimethyl-3-oxobicyclo[3.1.0]hexan-2-ylidene]ethyl}benzamide

登记号

• PubChem SID: 164241590
• PubChem CID: 7077163

理论计算性质

• Acid pKa: 19.725895
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.2136593
• LogD (pH = 7.4): 4.2136593
• Log P: 4.2136593
• 摩尔折射率: 108.8199 cm^3
• 极化性: 41.398968 Å^3
• 极化表面积: 37.38 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