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

• ChemBase编号: 192881
• 分子式: C17H22Cl3N3O2
• 平均质量: 406.73448
• 单一同位素质量: 405.07776
• SMILES: n12c([C@@H]3CN(C(NC(=O)C(C)C)C(Cl)(Cl)Cl)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: CC(C(=O)NC(C(Cl)(Cl)Cl)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)C
• InChI: InChI=1S/C17H22Cl3N3O2/c1-10(2)15(25)21-16(17(18,19)20)22-7-11-6-12(9-22)13-4-3-5-14(24)23(13)8-11/h3-5,10-12,16H,6-9H2,1-2H3,(H,21,25)/t11?,12-,16?/m0/s1
• InChIKey: VVWFFYJTIKTSGY-BGMSHATGSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164248791
• PubChem CID: 6573420

理论计算性质

• Acid pKa: 9.594055
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2690682
• LogD (pH = 7.4): 2.2671545
• Log P: 2.2696133
• 摩尔折射率: 103.5101 cm^3
• 极化性: 38.942028 Å^3
• 极化表面积: 52.65 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