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

• ChemBase ID: 417018
• Molecular Formular: C17H23N3O3S
• Molecular Mass: 349.44782
• Monoisotopic Mass: 349.14601261
• SMILES: [C@]12(C(=O)N3Cc4c(CC3)cccc4)CN(S(=O)(=O)C)C[C@H]1CNC2
• Canonical SMILES: O=C([C@]12CNC[C@@H]2CN(C1)S(=O)(=O)C)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C17H23N3O3S/c1-24(22,23)20-10-15-8-18-11-17(15,12-20)16(21)19-7-6-13-4-2-3-5-14(13)9-19/h2-5,15,18H,6-12H2,1H3/t15-,17-/m1/s1
• InChIKey: ZNIHXIILKYZNJV-NVXWUHKLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3aR,6aR)-2-methanesulfonyl-octahydropyrrolo[3,4-c]pyrrole-3a-carbonyl]-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 2-[(3aR,6aR)-2-methanesulfonyl-hexahydropyrrolo[3,4-c]pyrrole-3a-carbonyl]-3,4-dihydro-1H-isoquinoline
• Synonyms: 2-{[(3aR*,6aR*)-2-(methylsulfonyl)hexahydropyrrolo[3,4-c]pyrrol-3a(1H)-yl]carbonyl}-1,2,3,4-tetrahydroisoquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -4.042634
• LogD (pH = 7.4): -3.6355538
• Log P: -0.80930704
• Molar Refractivity: 91.773 cm^3
• Polarizability: 36.462696 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.82
• LOG S: -4.16
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 1