2-[(4aS,8aS)-decahydroisoquinoline-2-sulfonyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid

• ChemBase编号: 552050
• 分子式: C17H24N2O4S2
• 平均质量: 384.51346
• 单一同位素质量: 384.11774926
• SMILES: c1(S(=O)(=O)N2C[C@@H]3[C@H](CC2)CCCC3)c(c2c(s1)CNCC2)C(=O)O
• Canonical SMILES: OC(=O)c1c2CCNCc2sc1S(=O)(=O)N1CC[C@H]2[C@@H](C1)CCCC2
• InChI: InChI=1S/C17H24N2O4S2/c20-16(21)15-13-5-7-18-9-14(13)24-17(15)25(22,23)19-8-6-11-3-1-2-4-12(11)10-19/h11-12,18H,1-10H2,(H,20,21)/t11-,12+/m0/s1
• InChIKey: RULRKOSPCOYOSA-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4aS,8aS)-decahydroisoquinoline-2-sulfonyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid
• IUPAC传统名: 2-[(4aS,8aS)-octahydro-1H-isoquinoline-2-sulfonyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid
• 别名: 2-[(4aS*,8aS*)-octahydroisoquinolin-2(1H)-ylsulfonyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.8389695
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.1818262
• LogD (pH = 7.4): -0.27041182
• Log P: -0.18263589
• 摩尔折射率: 96.4349 cm^3
• 极化性: 38.07902 Å^3
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.29
• LOG S: -3.96
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 2