4-[(3aS,6aS)-octahydropyrrolo[2,3-c]pyrrole-1-carbonyl]-2,6,8-trimethylquinoline

• ChemBase ID: 606259
• Molecular Formular: C19H23N3O
• Molecular Mass: 309.40542
• Monoisotopic Mass: 309.18411237
• SMILES: N1(C(=O)c2c3c(nc(c2)C)c(cc(c3)C)C)[C@H]2[C@@H](CC1)CNC2
• Canonical SMILES: Cc1cc(C)c2c(c1)c(cc(n2)C)C(=O)N1CC[C@@H]2[C@H]1CNC2
• InChI: InChI=1S/C19H23N3O/c1-11-6-12(2)18-15(7-11)16(8-13(3)21-18)19(23)22-5-4-14-9-20-10-17(14)22/h6-8,14,17,20H,4-5,9-10H2,1-3H3/t14-,17+/m0/s1
• InChIKey: AVHALKCGOSAZLK-WMLDXEAASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(3aS,6aS)-octahydropyrrolo[2,3-c]pyrrole-1-carbonyl]-2,6,8-trimethylquinoline
• IUPAC Traditional name: 4-[(3aS,6aS)-hexahydro-2H-pyrrolo[2,3-c]pyrrole-1-carbonyl]-2,6,8-trimethylquinoline
• Synonyms: 4-[(3aS*,6aS*)-hexahydropyrrolo[3,4-b]pyrrol-1(2H)-ylcarbonyl]-2,6,8-trimethylquinoline

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 1
• H Acceptors: 3
• H Donor: 1
• Log P: 1.49
• LOG S: -2.73

JChem

• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0623088
• LogD (pH = 7.4): -0.67166036
• Log P: 2.1766949
• Molar Refractivity: 91.5008 cm^3
• Polarizability: 36.21112 Å^3
• Polar Surface Area: 45.23 Å^2