(9aS)-2-[(2E)-3-(furan-2-yl)-2-methylprop-2-en-1-yl]-octahydro-1H-pyrrolo[1,2-a][1,4]diazepine

• ChemBase ID: 715414
• Molecular Formular: C16H24N2O
• Molecular Mass: 260.37456
• Monoisotopic Mass: 260.1888634
• SMILES: N1(C[C@H]2N(CCC1)CCC2)C/C(=C/c1occc1)/C
• Canonical SMILES: C/C(=C\c1ccco1)/CN1CCCN2[C@H](C1)CCC2
• InChI: InChI=1S/C16H24N2O/c1-14(11-16-6-3-10-19-16)12-17-7-4-9-18-8-2-5-15(18)13-17/h3,6,10-11,15H,2,4-5,7-9,12-13H2,1H3/b14-11+/t15-/m0/s1
• InChIKey: CXYFNXJLFCCEQT-GOFCXVBSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (9aS)-2-[(2E)-3-(furan-2-yl)-2-methylprop-2-en-1-yl]-octahydro-1H-pyrrolo[1,2-a][1,4]diazepine
• IUPAC Traditional name: (9aS)-2-[(2E)-3-(furan-2-yl)-2-methylprop-2-en-1-yl]-octahydropyrrolo[1,2-a][1,4]diazepine
• Synonyms: (9aS)-2-[(2E)-3-(2-furyl)-2-methylprop-2-en-1-yl]octahydro-1H-pyrrolo[1,2-a][1,4]diazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -1.4950173
• LogD (pH = 7.4): -0.89386076
• Log P: 2.20081
• Molar Refractivity: 79.7189 cm^3
• Polarizability: 30.735683 Å^3
• Polar Surface Area: 19.62 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.78
• LOG S: -2.47
• Polar Surface Area: 19.62 Å^2
• Rotatable Bonds: 3