1-[(9aS)-octahydro-1H-pyrrolo[1,2-a][1,4]diazepin-2-yl]-2-(2,3-dimethylphenoxy)ethan-1-one

• ChemBase ID: 449580
• Molecular Formular: C18H26N2O2
• Molecular Mass: 302.41124
• Monoisotopic Mass: 302.19942808
• SMILES: N1(C(=O)COc2c(c(ccc2)C)C)C[C@H]2N(CCC1)CCC2
• Canonical SMILES: O=C(N1CCCN2[C@H](C1)CCC2)COc1cccc(c1C)C
• InChI: InChI=1S/C18H26N2O2/c1-14-6-3-8-17(15(14)2)22-13-18(21)20-11-5-10-19-9-4-7-16(19)12-20/h3,6,8,16H,4-5,7,9-13H2,1-2H3/t16-/m0/s1
• InChIKey: LMGPMNZHGXFKEW-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(9aS)-octahydro-1H-pyrrolo[1,2-a][1,4]diazepin-2-yl]-2-(2,3-dimethylphenoxy)ethan-1-one
• IUPAC Traditional name: 1-[(9aS)-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-2-(2,3-dimethylphenoxy)ethanone
• Synonyms: (9aS)-2-[(2,3-dimethylphenoxy)acetyl]octahydro-1H-pyrrolo[1,2-a][1,4]diazepine

CALCULATED PROPERTIES

JChem

• Log P: 2.333454
• Molar Refractivity: 88.4305 cm^3
• Polarizability: 34.227074 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 16.57137
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.0844804
• LogD (pH = 7.4): 0.08107212

供应商提供(Chembridge)

• Log P: 2.89
• LOG S: -3.87
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 3
• H Acceptors: 3
• H Donor: 0