N-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]thiophene-2-carboxamide

• ChemBase编号: 194094
• 分子式: C17H17N3O2S2
• 平均质量: 359.46578
• 单一同位素质量: 359.0762188
• SMILES: n12c([C@@H]3CN(C(=S)NC(=O)c4sccc4)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: S=C(N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)NC(=O)c1cccs1
• InChI: InChI=1S/C17H17N3O2S2/c21-15-5-1-3-13-12-7-11(9-20(13)15)8-19(10-12)17(23)18-16(22)14-4-2-6-24-14/h1-6,11-12H,7-10H2,(H,18,22,23)/t11-,12-/m1/s1
• InChIKey: FSZXCILCDCIPLM-VXGBXAGGSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carbothioyl]thiophene-2-carboxamide
• IUPAC传统名: N-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carbothioyl]thiophene-2-carboxamide

登记号

• PubChem SID: 164250004
• PubChem CID: 16398238

理论计算性质

• Acid pKa: 14.972199
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.6420768
• LogD (pH = 7.4): 1.6420768
• Log P: 1.6420768
• 摩尔折射率: 100.2881 cm^3
• 极化性: 37.06168 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: Rotamers (1:1)
• 分类: Derivatives & analogs of Natural Compounds