methyl 2-{[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

• ChemBase编号: 199282
• 分子式: C22H25N3O3S2
• 平均质量: 443.5822
• 单一同位素质量: 443.13373368
• SMILES: c1(c(c2c(s1)CCCC2)C(=O)OC)NC(=S)N1C[C@H]2c3n(c(=O)ccc3)C[C@@H](C1)C2
• Canonical SMILES: COC(=O)c1c(NC(=S)N2C[C@H]3C[C@@H](C2)c2n(C3)c(=O)ccc2)sc2c1CCCC2
• InChI: InChI=1S/C22H25N3O3S2/c1-28-21(27)19-15-5-2-3-7-17(15)30-20(19)23-22(29)24-10-13-9-14(12-24)16-6-4-8-18(26)25(16)11-13/h4,6,8,13-14H,2-3,5,7,9-12H2,1H3,(H,23,29)
• InChIKey: OLXYWZQPWSPEIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carbothioyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• IUPAC传统名: methyl 2-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carbothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

登记号

• PubChem SID: 164255192
• PubChem CID: 1754845

理论计算性质

• Acid pKa: 9.041961
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.312147
• LogD (pH = 7.4): 4.302966
• Log P: 4.312266
• 摩尔折射率: 125.3282 cm^3
• 极化性: 46.26327 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