4-{octahydro-1H-pyrrolo[1,2-a][1,4]diazepine-2-carbonyl}phenol

• ChemBase ID: 687841
• Molecular Formular: C15H20N2O2
• Molecular Mass: 260.3315
• Monoisotopic Mass: 260.15247789
• SMILES: N1(C(=O)c2ccc(cc2)O)CC2N(CCC1)CCC2
• Canonical SMILES: Oc1ccc(cc1)C(=O)N1CCCN2C(C1)CCC2
• InChI: InChI=1S/C15H20N2O2/c18-14-6-4-12(5-7-14)15(19)17-10-2-9-16-8-1-3-13(16)11-17/h4-7,13,18H,1-3,8-11H2
• InChIKey: VFGCLRZMEWARHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{octahydro-1H-pyrrolo[1,2-a][1,4]diazepine-2-carbonyl}phenol
• IUPAC Traditional name: 4-{octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonyl}phenol
• Synonyms: 4-(hexahydro-1H-pyrrolo[1,2-a][1,4]diazepin-2(3H)-ylcarbonyl)phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.354173
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.014805
• LogD (pH = 7.4): -0.6888441
• Log P: 0.15531756
• Molar Refractivity: 75.0374 cm^3
• Polarizability: 28.5639 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.22
• LOG S: -1.62
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 1