1-[(9aS)-octahydro-1H-pyrrolo[1,2-a][1,4]diazepin-2-yl]-3-[4-(3-methylphenyl)piperazin-1-yl]propan-1-one

• ChemBase ID: 493778
• Molecular Formular: C22H34N4O
• Molecular Mass: 370.53156
• Monoisotopic Mass: 370.27326173
• SMILES: N1(C(=O)CCN2CCN(c3cc(ccc3)C)CC2)C[C@H]2N(CCC1)CCC2
• Canonical SMILES: Cc1cccc(c1)N1CCN(CC1)CCC(=O)N1CCCN2[C@H](C1)CCC2
• InChI: InChI=1S/C22H34N4O/c1-19-5-2-6-20(17-19)25-15-13-23(14-16-25)12-8-22(27)26-11-4-10-24-9-3-7-21(24)18-26/h2,5-6,17,21H,3-4,7-16,18H2,1H3/t21-/m0/s1
• InChIKey: GMBZLJYLUIHVIJ-NRFANRHFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(9aS)-octahydro-1H-pyrrolo[1,2-a][1,4]diazepin-2-yl]-3-[4-(3-methylphenyl)piperazin-1-yl]propan-1-one
• IUPAC Traditional name: 1-[(9aS)-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-3-[4-(3-methylphenyl)piperazin-1-yl]propan-1-one
• Synonyms: (9aS)-2-{3-[4-(3-methylphenyl)-1-piperazinyl]propanoyl}octahydro-1H-pyrrolo[1,2-a][1,4]diazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -3.850267
• LogD (pH = 7.4): -1.0322635
• Log P: 2.1698802
• Molar Refractivity: 112.1042 cm^3
• Polarizability: 42.939995 Å^3
• Polar Surface Area: 30.03 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: 2.98
• LOG S: -4.45
• Polar Surface Area: 30.03 Å^2
• Rotatable Bonds: 4