2-(naphthalen-1-yl)-N-{2,2,2-trichloro-1-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl}acetamide

• ChemBase编号: 193919
• 分子式: C25H24Cl3N3O2
• 平均质量: 504.83596
• 单一同位素质量: 503.09341006
• SMILES: n12c([C@@H]3CN(C(C(Cl)(Cl)Cl)NC(=O)Cc4c5c(ccc4)cccc5)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: O=C(NC(C(Cl)(Cl)Cl)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)Cc1cccc2c1cccc2
• InChI: InChI=1S/C25H24Cl3N3O2/c26-25(27,28)24(29-22(32)12-18-7-3-6-17-5-1-2-8-20(17)18)30-13-16-11-19(15-30)21-9-4-10-23(33)31(21)14-16/h1-10,16,19,24H,11-15H2,(H,29,32)
• InChIKey: QQOCHRXLWDXZKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(naphthalen-1-yl)-N-{2,2,2-trichloro-1-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]ethyl}acetamide
• IUPAC传统名: 2-(naphthalen-1-yl)-N-{2,2,2-trichloro-1-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]ethyl}acetamide

登记号

• PubChem SID: 164249829
• PubChem CID: 16398202

理论计算性质

• Acid pKa: 9.806884
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.8494153
• LogD (pH = 7.4): 3.8483975
• Log P: 3.8499079
• 摩尔折射率: 135.4808 cm^3
• 极化性: 52.22509 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds