methyl 6-[(4aS,8aR)-decahydroisoquinolin-2-ylmethyl]-3-(furan-3-amido)thieno[2,3-b]pyridine-2-carboxylate

• ChemBase ID: 864898
• Molecular Formular: C24H27N3O4S
• Molecular Mass: 453.55388
• Monoisotopic Mass: 453.17222736
• SMILES: c1(c(c2c(s1)nc(CN1C[C@H]3[C@H](CC1)CCCC3)cc2)NC(=O)c1cocc1)C(=O)OC
• Canonical SMILES: COC(=O)c1sc2c(c1NC(=O)c1cocc1)ccc(n2)CN1CC[C@H]2[C@H](C1)CCCC2
• InChI: InChI=1S/C24H27N3O4S/c1-30-24(29)21-20(26-22(28)17-9-11-31-14-17)19-7-6-18(25-23(19)32-21)13-27-10-8-15-4-2-3-5-16(15)12-27/h6-7,9,11,14-16H,2-5,8,10,12-13H2,1H3,(H,26,28)/t15-,16-/m0/s1
• InChIKey: QDMVVZBBTGBIRI-HOTGVXAUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-[(4aS,8aR)-decahydroisoquinolin-2-ylmethyl]-3-(furan-3-amido)thieno[2,3-b]pyridine-2-carboxylate
• IUPAC Traditional name: methyl 6-[(4aS,8aR)-octahydro-1H-isoquinolin-2-ylmethyl]-3-(furan-3-amido)thieno[2,3-b]pyridine-2-carboxylate
• Synonyms: methyl 3-(3-furoylamino)-6-[(4aS*,8aR*)-octahydro-2(1H)-isoquinolinylmethyl]thieno[2,3-b]pyridine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.084266
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.437745
• LogD (pH = 7.4): 4.1981144
• Log P: 4.6539116
• Molar Refractivity: 123.6326 cm^3
• Polarizability: 47.36753 Å^3
• Polar Surface Area: 84.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 4.71
• LOG S: -4.73
• Polar Surface Area: 84.67 Å^2
• Rotatable Bonds: 5