1-[(9aS)-octahydro-1H-pyrrolo[1,2-a][1,4]diazepin-2-yl]-4-phenylbutane-1,2-dione

• ChemBase ID: 458838
• Molecular Formular: C18H24N2O2
• Molecular Mass: 300.39536
• Monoisotopic Mass: 300.18377802
• SMILES: N1(C(=O)C(=O)CCc2ccccc2)C[C@H]2N(CCC1)CCC2
• Canonical SMILES: O=C(C(=O)CCc1ccccc1)N1CCCN2[C@H](C1)CCC2
• InChI: InChI=1S/C18H24N2O2/c21-17(10-9-15-6-2-1-3-7-15)18(22)20-13-5-12-19-11-4-8-16(19)14-20/h1-3,6-7,16H,4-5,8-14H2/t16-/m0/s1
• InChIKey: POVFLDBUDSYPAV-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(9aS)-octahydro-1H-pyrrolo[1,2-a][1,4]diazepin-2-yl]-4-phenylbutane-1,2-dione
• IUPAC Traditional name: 1-[(9aS)-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-4-phenylbutane-1,2-dione
• Synonyms: 1-[(9aS)-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepin-2(3H)-yl]-1-oxo-4-phenylbutan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.439209
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.7750954
• LogD (pH = 7.4): 0.8723208
• Log P: 2.3578358
• Molar Refractivity: 87.0549 cm^3
• Polarizability: 33.775894 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.71
• LOG S: -2.85
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 4