1-(4-{2-[(9aS)-octahydro-1H-pyrrolo[1,2-a][1,4]diazepin-2-yl]-2-oxoethoxy}phenyl)propan-1-one

• ChemBase ID: 692861
• Molecular Formular: C19H26N2O3
• Molecular Mass: 330.42134
• Monoisotopic Mass: 330.1943427
• SMILES: N1(C(=O)COc2ccc(C(=O)CC)cc2)C[C@H]2N(CCC1)CCC2
• Canonical SMILES: CCC(=O)c1ccc(cc1)OCC(=O)N1CCCN2[C@H](C1)CCC2
• InChI: InChI=1S/C19H26N2O3/c1-2-18(22)15-6-8-17(9-7-15)24-14-19(23)21-12-4-11-20-10-3-5-16(20)13-21/h6-9,16H,2-5,10-14H2,1H3/t16-/m0/s1
• InChIKey: CAYGNNDNLWSMDU-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-{2-[(9aS)-octahydro-1H-pyrrolo[1,2-a][1,4]diazepin-2-yl]-2-oxoethoxy}phenyl)propan-1-one
• IUPAC Traditional name: 1-(4-{2-[(9aS)-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-2-oxoethoxy}phenyl)propan-1-one
• Synonyms: 1-(4-{2-[(9aS)-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepin-2(3H)-yl]-2-oxoethoxy}phenyl)propan-1-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.389
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.8531398
• LogD (pH = 7.4): -0.6875873
• Log P: 1.5647945
• Molar Refractivity: 93.3778 cm^3
• Polarizability: 36.273426 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.1
• LOG S: -3.4
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 5