methyl 2-(azocane-1-sulfonyl)-6-[(1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate

• ChemBase编号: 726928
• 分子式: C24H32N2O5S2
• 平均质量: 492.65128
• 单一同位素质量: 492.17526413
• SMILES: c1(S(=O)(=O)N2CCCCCCC2)c(c2c(s1)CN(C(=O)[C@@H]1[C@H]3C=C[C@@H](C1)C3)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)N1CCCCCCC1)C(=O)[C@H]1C[C@H]2C[C@@H]1C=C2
• InChI: InChI=1S/C24H32N2O5S2/c1-31-23(28)21-18-9-12-25(22(27)19-14-16-7-8-17(19)13-16)15-20(18)32-24(21)33(29,30)26-10-5-3-2-4-6-11-26/h7-8,16-17,19H,2-6,9-15H2,1H3/t16-,17+,19+/m1/s1
• InChIKey: SEOPWDDBPBAJEJ-AOIWGVFYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(azocane-1-sulfonyl)-6-[(1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 2-(azocane-1-sulfonyl)-6-[(1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 2-(1-azocanylsulfonyl)-6-[(1R*,2S*,4R*)-bicyclo[2.2.1]hept-5-en-2-ylcarbonyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.4739892
• LogD (pH = 7.4): 3.4739902
• Log P: 3.4739902
• 摩尔折射率: 128.5647 cm^3
• 极化性: 49.99882 Å^3
• 极化表面积: 83.99 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.16
• LOG S: -3.87
• 极化表面积: 83.99 Å^2
• 可自由旋转的化学键: 3