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

• ChemBase编号: 391057
• 分子式: C22H28N2O5S2
• 平均质量: 464.59812
• 单一同位素质量: 464.14396401
• SMILES: c1(S(=O)(=O)N2CCCCC2)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)N1CCCCC1)C(=O)[C@H]1C[C@H]2C[C@@H]1C=C2
• InChI: InChI=1S/C22H28N2O5S2/c1-29-21(26)19-16-7-10-23(20(25)17-12-14-5-6-15(17)11-14)13-18(16)30-22(19)31(27,28)24-8-3-2-4-9-24/h5-6,14-15,17H,2-4,7-13H2,1H3/t14-,15+,17+/m1/s1
• InChIKey: DKHHIKLPVOXPLF-VYDXJSESSA-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-(piperidine-1-sulfonyl)-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-(piperidine-1-sulfonyl)-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-(1-piperidinylsulfonyl)-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): 2.584852
• LogD (pH = 7.4): 2.584853
• Log P: 2.584853
• 摩尔折射率: 119.3627 cm^3
• 极化性: 46.337208 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: 2.04
• LOG S: -3.79
• 极化表面积: 83.99 Å^2
• 可自由旋转的化学键: 3