methyl 2-{[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]amino}-4H,5H,6H,7H,8H-cyclohepta[b]thiophene-3-carboxylate

• ChemBase编号: 200206
• 分子式: C23H27N3O3S2
• 平均质量: 457.60878
• 单一同位素质量: 457.14938374
• SMILES: c1(c(c2c(s1)CCCCC2)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)sc2c1CCCCC2
• InChI: InChI=1S/C23H27N3O3S2/c1-29-22(28)20-16-6-3-2-4-8-18(16)31-21(20)24-23(30)25-11-14-10-15(13-25)17-7-5-9-19(27)26(17)12-14/h5,7,9,14-15H,2-4,6,8,10-13H2,1H3,(H,24,30)
• InChIKey: VIBDPVXNFAMDKL-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}-4H,5H,6H,7H,8H-cyclohepta[b]thiophene-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]-4H,5H,6H,7H,8H-cyclohepta[b]thiophene-3-carboxylate

登记号

• PubChem SID: 164256116
• PubChem CID: 16399585

理论计算性质

• Acid pKa: 9.0419655
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.756716
• LogD (pH = 7.4): 4.7475348
• Log P: 4.7568345
• 摩尔折射率: 129.9292 cm^3
• 极化性: 48.10037 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