2-cyclopentyl-1-{9-[(1-methylpiperidin-4-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl}ethan-1-one

• ChemBase ID: 339659
• Molecular Formular: C23H41N3O
• Molecular Mass: 375.59114
• Monoisotopic Mass: 375.32496295
• SMILES: N1(C(=O)CC2CCCC2)CCC2(CC1)CCN(CC1CCN(CC1)C)CC2
• Canonical SMILES: CN1CCC(CC1)CN1CCC2(CC1)CCN(CC2)C(=O)CC1CCCC1
• InChI: InChI=1S/C23H41N3O/c1-24-12-6-21(7-13-24)19-25-14-8-23(9-15-25)10-16-26(17-11-23)22(27)18-20-4-2-3-5-20/h20-21H,2-19H2,1H3
• InChIKey: VTYUDXBNFRZXHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclopentyl-1-{9-[(1-methylpiperidin-4-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl}ethan-1-one
• IUPAC Traditional name: 2-cyclopentyl-1-{9-[(1-methylpiperidin-4-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl}ethanone
• Synonyms: 3-(cyclopentylacetyl)-9-[(1-methylpiperidin-4-yl)methyl]-3,9-diazaspiro[5.5]undecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -4.174409
• LogD (pH = 7.4): -1.3056524
• Log P: 2.4425418
• Molar Refractivity: 113.3953 cm^3
• Polarizability: 44.448112 Å^3
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.64
• LOG S: -5.05
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 4