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

• ChemBase ID: 552050
• Molecular Formular: C17H24N2O4S2
• Molecular Mass: 384.51346
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.8389695
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.1818262
• LogD (pH = 7.4): -0.27041182
• Log P: -0.18263589
• Molar Refractivity: 96.4349 cm^3
• Polarizability: 38.07902 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.29
• LOG S: -3.96
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 2