2-[(3ar,6ar)-octahydropyrrolo[3,4-c]pyrrole-3a-carbonyl]-6-(methylsulfanyl)-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 710860
• Molecular Formular: C17H23N3OS
• Molecular Mass: 317.44902
• Monoisotopic Mass: 317.15618337
• SMILES: [C@]12(C(=O)N3Cc4c(cc(SC)cc4)CC3)[C@@H](CNC2)CNC1
• Canonical SMILES: CSc1ccc2c(c1)CCN(C2)C(=O)[C@]12CNC[C@@H]2CNC1
• InChI: InChI=1S/C17H23N3OS/c1-22-15-3-2-13-9-20(5-4-12(13)6-15)16(21)17-10-18-7-14(17)8-19-11-17/h2-3,6,14,18-19H,4-5,7-11H2,1H3/t14-,17-
• InChIKey: MBBQNKZDDFFJFK-CZIWCDLHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3ar,6ar)-octahydropyrrolo[3,4-c]pyrrole-3a-carbonyl]-6-(methylsulfanyl)-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 2-[(3ar,6ar)-hexahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carbonyl]-6-(methylsulfanyl)-3,4-dihydro-1H-isoquinoline
• Synonyms: 2-(cis-hexahydropyrrolo[3,4-c]pyrrol-3a(1H)-ylcarbonyl)-6-(methylthio)-1,2,3,4-tetrahydroisoquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -5.3502455
• LogD (pH = 7.4): -3.5123749
• Log P: 0.713929
• Molar Refractivity: 91.365 cm^3
• Polarizability: 35.698082 Å^3
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.8
• LOG S: -3.05
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 2