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

• ChemBase编号: 643906
• 分子式: C21H28N2O5S2
• 平均质量: 452.58742
• 单一同位素质量: 452.14396401
• SMILES: c1(c(c2c(s1)CN(C(=O)[C@@H]1[C@H]3C=C[C@@H](C1)C3)CC2)C(=O)OC)S(=O)(=O)NCC(C)C
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)NCC(C)C)C(=O)[C@H]1C[C@H]2C[C@@H]1C=C2
• InChI: InChI=1S/C21H28N2O5S2/c1-12(2)10-22-30(26,27)21-18(20(25)28-3)15-6-7-23(11-17(15)29-21)19(24)16-9-13-4-5-14(16)8-13/h4-5,12-14,16,22H,6-11H2,1-3H3/t13-,14+,16+/m1/s1
• InChIKey: KXJUSIDUWQQWFR-YCPHGPKFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.6662536
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.752499
• LogD (pH = 7.4): 2.5931504
• Log P: 2.7551138
• 摩尔折射率: 116.0682 cm^3
• 极化性: 45.220985 Å^3
• 极化表面积: 92.78 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.44
• LOG S: -4.49
• 极化表面积: 92.78 Å^2
• 可自由旋转的化学键: 4