N-(2,2,2-trichloro-1-{[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]amino}ethyl)naphthalene-1-carboxamide

• ChemBase编号: 193516
• 分子式: C25H23Cl3N4O2S
• 平均质量: 549.89972
• 单一同位素质量: 548.06073004
• SMILES: n12c([C@@H]3CN(C(=S)NC(NC(=O)c4c5c(ccc4)cccc5)C(Cl)(Cl)Cl)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: S=C(N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)NC(C(Cl)(Cl)Cl)NC(=O)c1cccc2c1cccc2
• InChI: InChI=1S/C25H23Cl3N4O2S/c26-25(27,28)23(29-22(34)19-8-3-6-16-5-1-2-7-18(16)19)30-24(35)31-12-15-11-17(14-31)20-9-4-10-21(33)32(20)13-15/h1-10,15,17,23H,11-14H2,(H,29,34)(H,30,35)
• InChIKey: QLILNHKDEWMHTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,2,2-trichloro-1-{[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carbothioyl]amino}ethyl)naphthalene-1-carboxamide
• IUPAC传统名: N-{2,2,2-trichloro-1-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carbothioylamino]ethyl}naphthalene-1-carboxamide

登记号

• PubChem SID: 164249426
• PubChem CID: 16398124

理论计算性质

• Acid pKa: 13.705974
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.8766363
• LogD (pH = 7.4): 3.876636
• Log P: 3.876637
• 摩尔折射率: 147.2649 cm^3
• 极化性: 56.206627 Å^3
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 4
• 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