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,9H,10H,11H,12H,13H-cyclododeca[b]thiophene-3-carboxylate

• ChemBase编号: 215584
• 分子式: C28H37N3O3S2
• 平均质量: 527.74168
• 单一同位素质量: 527.22763406
• SMILES: c1(c(c2c(s1)CCCCCCCCCC2)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)sc2c1CCCCCCCCCC2
• InChI: InChI=1S/C28H37N3O3S2/c1-34-27(33)25-21-11-8-6-4-2-3-5-7-9-13-23(21)36-26(25)29-28(35)30-16-19-15-20(18-30)22-12-10-14-24(32)31(22)17-19/h10,12,14,19-20H,2-9,11,13,15-18H2,1H3,(H,29,35)
• InChIKey: DRUGVBYYQNRBFG-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,9H,10H,11H,12H,13H-cyclododeca[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,9H,10H,11H,12H,13H-cyclododeca[b]thiophene-3-carboxylate

登记号

• PubChem SID: 164271494
• PubChem CID: 5304614

理论计算性质

• Acid pKa: 9.0419655
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 6.9795594
• LogD (pH = 7.4): 6.970378
• Log P: 6.9796777
• 摩尔折射率: 152.9342 cm^3
• 极化性: 57.29431 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: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds