1-(4-{octahydro-1H-pyrrolo[1,2-a][1,4]diazepine-2-carbonyl}thiophen-2-yl)ethan-1-one

• ChemBase ID: 321683
• Molecular Formular: C15H20N2O2S
• Molecular Mass: 292.3965
• Monoisotopic Mass: 292.12454889
• SMILES: c1(C(=O)N2CC3N(CCC2)CCC3)cc(sc1)C(=O)C
• Canonical SMILES: O=C(c1csc(c1)C(=O)C)N1CCCN2C(C1)CCC2
• InChI: InChI=1S/C15H20N2O2S/c1-11(18)14-8-12(10-20-14)15(19)17-7-3-6-16-5-2-4-13(16)9-17/h8,10,13H,2-7,9H2,1H3
• InChIKey: WWAJCFWEUVTBSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-{octahydro-1H-pyrrolo[1,2-a][1,4]diazepine-2-carbonyl}thiophen-2-yl)ethan-1-one
• IUPAC Traditional name: 1-(4-{octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonyl}thiophen-2-yl)ethanone
• Synonyms: 1-[4-(hexahydro-1H-pyrrolo[1,2-a][1,4]diazepin-2(3H)-ylcarbonyl)-2-thienyl]ethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.76351
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.9172113
• LogD (pH = 7.4): -0.21454637
• Log P: 1.114411
• Molar Refractivity: 80.3492 cm^3
• Polarizability: 30.401117 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.78
• LOG S: -1.03
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 2