4-[(9aS)-octahydro-1H-pyrrolo[1,2-a][1,4]diazepine-2-carbonyl]-2,6-dimethylquinoline

• ChemBase ID: 790323
• Molecular Formular: C20H25N3O
• Molecular Mass: 323.432
• Monoisotopic Mass: 323.19976244
• SMILES: C(=O)(c1c2c(nc(c1)C)ccc(c2)C)N1C[C@H]2N(CCC1)CCC2
• Canonical SMILES: Cc1ccc2c(c1)c(cc(n2)C)C(=O)N1CCCN2[C@H](C1)CCC2
• InChI: InChI=1S/C20H25N3O/c1-14-6-7-19-17(11-14)18(12-15(2)21-19)20(24)23-10-4-9-22-8-3-5-16(22)13-23/h6-7,11-12,16H,3-5,8-10,13H2,1-2H3/t16-/m0/s1
• InChIKey: ZGPWUMDOJQYZBU-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(9aS)-octahydro-1H-pyrrolo[1,2-a][1,4]diazepine-2-carbonyl]-2,6-dimethylquinoline
• IUPAC Traditional name: 4-[(9aS)-octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonyl]-2,6-dimethylquinoline
• Synonyms: (9aS)-2-[(2,6-dimethyl-4-quinolinyl)carbonyl]octahydro-1H-pyrrolo[1,2-a][1,4]diazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.98677987
• LogD (pH = 7.4): 0.13044639
• Log P: 2.4463284
• Molar Refractivity: 96.6105 cm^3
• Polarizability: 38.136223 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.36
• LOG S: -3.57
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 1