1-[(1R,5S,6R)-6-{[4-(3-methylpyridin-4-yl)piperazin-1-yl]methyl}-3-azabicyclo[3.1.0]hexan-3-yl]pentan-1-one

• ChemBase ID: 456087
• Molecular Formular: C21H32N4O
• Molecular Mass: 356.50498
• Monoisotopic Mass: 356.25761166
• SMILES: [C@@H]12[C@@H]([C@H]1CN1CCN(c3c(cncc3)C)CC1)CN(C2)C(=O)CCCC
• Canonical SMILES: CCCCC(=O)N1C[C@@H]2[C@H](C1)[C@H]2CN1CCN(CC1)c1ccncc1C
• InChI: InChI=1S/C21H32N4O/c1-3-4-5-21(26)25-14-18-17(19(18)15-25)13-23-8-10-24(11-9-23)20-6-7-22-12-16(20)2/h6-7,12,17-19H,3-5,8-11,13-15H2,1-2H3/t17-,18-,19+
• InChIKey: FGDFNZPDYFWKOQ-LDLYASANSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1R,5S,6R)-6-{[4-(3-methylpyridin-4-yl)piperazin-1-yl]methyl}-3-azabicyclo[3.1.0]hexan-3-yl]pentan-1-one
• IUPAC Traditional name: 1-[(1R,5S,6R)-6-{[4-(3-methylpyridin-4-yl)piperazin-1-yl]methyl}-3-azabicyclo[3.1.0]hexan-3-yl]pentan-1-one
• Synonyms: (1R*,5S*,6r)-6-{[4-(3-methylpyridin-4-yl)piperazin-1-yl]methyl}-3-pentanoyl-3-azabicyclo[3.1.0]hexane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.7208927
• LogD (pH = 7.4): 0.11326465
• Log P: 1.905215
• Molar Refractivity: 105.7292 cm^3
• Polarizability: 40.502506 Å^3
• Polar Surface Area: 39.68 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.43
• LOG S: -3.88
• Polar Surface Area: 39.68 Å^2
• Rotatable Bonds: 6