methyl 2-[(4aS,8aR)-decahydroisoquinoline-2-sulfonyl]-6-(pyridin-3-ylmethyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate

• ChemBase ID: 616600
• Molecular Formular: C24H31N3O4S2
• Molecular Mass: 489.65064
• Monoisotopic Mass: 489.17559849
• SMILES: c1(S(=O)(=O)N2C[C@H]3[C@H](CC2)CCCC3)c(c2c(s1)CN(Cc1cnccc1)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)N1CC[C@H]2[C@H](C1)CCCC2)Cc1cccnc1
• InChI: InChI=1S/C24H31N3O4S2/c1-31-23(28)22-20-9-11-26(14-17-5-4-10-25-13-17)16-21(20)32-24(22)33(29,30)27-12-8-18-6-2-3-7-19(18)15-27/h4-5,10,13,18-19H,2-3,6-9,11-12,14-16H2,1H3/t18-,19-/m0/s1
• InChIKey: OGAUKNHIGJYZQK-OALUTQOASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[(4aS,8aR)-decahydroisoquinoline-2-sulfonyl]-6-(pyridin-3-ylmethyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC Traditional name: methyl 2-[(4aS,8aR)-octahydro-1H-isoquinoline-2-sulfonyl]-6-(pyridin-3-ylmethyl)-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• Synonyms: methyl 2-[(4aS*,8aR*)-octahydro-2(1H)-isoquinolinylsulfonyl]-6-(3-pyridinylmethyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.250076
• LogD (pH = 7.4): 3.5200465
• Log P: 3.5248384
• Molar Refractivity: 128.9544 cm^3
• Polarizability: 50.651783 Å^3
• Polar Surface Area: 79.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 3.67
• LOG S: -3.47
• Polar Surface Area: 79.81 Å^2
• Rotatable Bonds: 4