4-[(9aS)-octahydro-1H-pyrrolo[1,2-a][1,4]diazepin-2-ylmethyl]-2-butyl-5-chloro-1H-imidazole

• ChemBase ID: 717923
• Molecular Formular: C16H27ClN4
• Molecular Mass: 310.86538
• Monoisotopic Mass: 310.19242456
• SMILES: c1(c([nH]c(n1)CCCC)Cl)CN1C[C@H]2N(CCC1)CCC2
• Canonical SMILES: CCCCc1nc(c([nH]1)Cl)CN1CCCN2[C@H](C1)CCC2
• InChI: InChI=1S/C16H27ClN4/c1-2-3-7-15-18-14(16(17)19-15)12-20-8-5-10-21-9-4-6-13(21)11-20/h13H,2-12H2,1H3,(H,18,19)/t13-/m0/s1
• InChIKey: PHLKRTJVNTYNDQ-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(9aS)-octahydro-1H-pyrrolo[1,2-a][1,4]diazepin-2-ylmethyl]-2-butyl-5-chloro-1H-imidazole
• IUPAC Traditional name: 4-[(9aS)-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl]-2-butyl-5-chloro-1H-imidazole
• Synonyms: (9aS)-2-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]octahydro-1H-pyrrolo[1,2-a][1,4]diazepine

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.058003
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.3672324
• LogD (pH = 7.4): -0.6054793
• Log P: 1.5882776
• Molar Refractivity: 88.2355 cm^3
• Polarizability: 34.495243 Å^3
• Polar Surface Area: 35.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.67
• LOG S: -2.74
• Polar Surface Area: 35.16 Å^2
• Rotatable Bonds: 5