methyl 4-{[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]amino}benzoate

• ChemBase编号: 194594
• 分子式: C20H21N3O3S
• 平均质量: 383.46404
• 单一同位素质量: 383.13036255
• SMILES: n12c([C@@H]3CN(C(=S)Nc4ccc(C(=O)OC)cc4)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: COC(=O)c1ccc(cc1)NC(=S)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C20H21N3O3S/c1-26-19(25)14-5-7-16(8-6-14)21-20(27)22-10-13-9-15(12-22)17-3-2-4-18(24)23(17)11-13/h2-8,13,15H,9-12H2,1H3,(H,21,27)/t13?,15-/m0/s1
• InChIKey: DWJAUQKUFYVBGL-WUJWULDRSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164250504
• PubChem CID: 1748192

理论计算性质

• Acid pKa: 9.307097
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.13107
• LogD (pH = 7.4): 2.1260564
• Log P: 2.1311343
• 摩尔折射率: 111.6422 cm^3
• 极化性: 41.091187 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3
• 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