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

• ChemBase编号: 194426
• 分子式: C21H23N3O3S
• 平均质量: 397.49062
• 单一同位素质量: 397.14601261
• SMILES: n12c([C@@H]3CN(C(=S)Nc4ccc(C(=O)OCC)cc4)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: CCOC(=O)c1ccc(cc1)NC(=S)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C21H23N3O3S/c1-2-27-20(26)15-6-8-17(9-7-15)22-21(28)23-11-14-10-16(13-23)18-4-3-5-19(25)24(18)12-14/h3-9,14,16H,2,10-13H2,1H3,(H,22,28)/t14?,16-/m0/s1
• InChIKey: ROKQITKABXDWKN-WMCAAGNKSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 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: ethyl 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: 164250336
• PubChem CID: 16398318

理论计算性质

• Acid pKa: 9.306963
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.4878778
• LogD (pH = 7.4): 2.4828627
• Log P: 2.4879422
• 摩尔折射率: 116.3908 cm^3
• 极化性: 42.931507 Å^3
• 极化表面积: 61.88 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