(1S,2Z,5R)-6,6-dimethyl-2-{1-[(naphthalen-1-yl)amino]ethylidene}bicyclo[3.1.0]hexan-3-one

• ChemBase编号: 194042
• 分子式: C20H21NO
• 平均质量: 291.38684
• 单一同位素质量: 291.1623143
• SMILES: [C@@H]12C([C@@H]1CC(=O)/C/2=C(\Nc1c2c(ccc1)cccc2)/C)(C)C
• Canonical SMILES: C/C(=C\1/C(=O)C[C@@H]2[C@H]1C2(C)C)/Nc1cccc2c1cccc2
• InChI: InChI=1S/C20H21NO/c1-12(18-17(22)11-15-19(18)20(15,2)3)21-16-10-6-8-13-7-4-5-9-14(13)16/h4-10,15,19,21H,11H2,1-3H3/b18-12+/t15-,19-/m1/s1
• InChIKey: XFVXJCUKDGDYGB-OWTRVTINSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164249952
• PubChem CID: 7069568

理论计算性质

• Acid pKa: 16.347479
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.6534414
• LogD (pH = 7.4): 3.6534486
• Log P: 3.6534486
• 摩尔折射率: 91.9795 cm^3
• 极化性: 35.84624 Å^3
• 极化表面积: 29.1 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