1-(3-{2-[(9aS)-octahydro-1H-pyrrolo[1,2-a][1,4]diazepin-2-ylmethyl]phenoxy}propyl)-1H-imidazole

• ChemBase ID: 772673
• Molecular Formular: C21H30N4O
• Molecular Mass: 354.4891
• Monoisotopic Mass: 354.2419616
• SMILES: N1(Cc2c(OCCCn3cncc3)cccc2)C[C@H]2N(CCC1)CCC2
• Canonical SMILES: C1CN(C[C@H]2N(C1)CCC2)Cc1ccccc1OCCCn1cncc1
• InChI: InChI=1S/C21H30N4O/c1-2-8-21(26-15-5-11-23-14-9-22-18-23)19(6-1)16-24-10-4-13-25-12-3-7-20(25)17-24/h1-2,6,8-9,14,18,20H,3-5,7,10-13,15-17H2/t20-/m0/s1
• InChIKey: SIWHQGXVMVJTNL-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-{2-[(9aS)-octahydro-1H-pyrrolo[1,2-a][1,4]diazepin-2-ylmethyl]phenoxy}propyl)-1H-imidazole
• IUPAC Traditional name: 1-(3-{2-[(9aS)-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl]phenoxy}propyl)imidazole
• Synonyms: (9aS)-2-{2-[3-(1H-imidazol-1-yl)propoxy]benzyl}octahydro-1H-pyrrolo[1,2-a][1,4]diazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.1677778
• LogD (pH = 7.4): -0.9864442
• Log P: 2.0965018
• Molar Refractivity: 105.9965 cm^3
• Polarizability: 41.03426 Å^3
• Polar Surface Area: 33.53 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.11
• LOG S: -2.58
• Polar Surface Area: 33.53 Å^2
• Rotatable Bonds: 7