(1R,9S)-N-(2,4-dichlorophenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide

• ChemBase编号: 181708
• 分子式: C18H17Cl2N3O2
• 平均质量: 378.25248
• 单一同位素质量: 377.06978216
• SMILES: n12c([C@H]3CN(C(=O)Nc4c(cc(cc4)Cl)Cl)C[C@@H](C2)C3)cccc1=O
• Canonical SMILES: Clc1ccc(c(c1)Cl)NC(=O)N1C[C@@H]2C[C@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C18H17Cl2N3O2/c19-13-4-5-15(14(20)7-13)21-18(25)22-8-11-6-12(10-22)16-2-1-3-17(24)23(16)9-11/h1-5,7,11-12H,6,8-10H2,(H,21,25)/t11-,12+/m0/s1
• InChIKey: MQOGQOURAZOPPE-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: (1R,9S)-N-(2,4-dichlorophenyl)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carboxamide
• IUPAC传统名: (1R,9S)-N-(2,4-dichlorophenyl)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carboxamide

登记号

• PubChem SID: 164237618
• PubChem CID: 11872147

理论计算性质

• Acid pKa: 12.052776
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.4458768
• LogD (pH = 7.4): 2.4458678
• Log P: 2.445877
• 摩尔折射率: 101.2356 cm^3
• 极化性: 37.11275 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 1
• 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