4-(3-{octahydro-1H-pyrrolo[1,2-a][1,4]diazepine-2-carbonyl}phenyl)morpholine

• ChemBase ID: 829090
• Molecular Formular: C19H27N3O2
• Molecular Mass: 329.43658
• Monoisotopic Mass: 329.21032712
• SMILES: N1(C(=O)c2cc(N3CCOCC3)ccc2)CC2N(CCC1)CCC2
• Canonical SMILES: O=C(c1cccc(c1)N1CCOCC1)N1CCCN2C(C1)CCC2
• InChI: InChI=1S/C19H27N3O2/c23-19(22-9-3-8-20-7-2-6-18(20)15-22)16-4-1-5-17(14-16)21-10-12-24-13-11-21/h1,4-5,14,18H,2-3,6-13,15H2
• InChIKey: PHSSKHWIBNSMRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-{octahydro-1H-pyrrolo[1,2-a][1,4]diazepine-2-carbonyl}phenyl)morpholine
• IUPAC Traditional name: 4-(3-{octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonyl}phenyl)morpholine
• Synonyms: 2-[3-(4-morpholinyl)benzoyl]octahydro-1H-pyrrolo[1,2-a][1,4]diazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.8860347
• LogD (pH = 7.4): -0.7272048
• Log P: 1.5334255
• Molar Refractivity: 96.5596 cm^3
• Polarizability: 36.429535 Å^3
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.48
• LOG S: -1.3
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 2