1-{2-methyl-2,8-diazaspiro[4.5]decan-8-yl}-3-(piperazin-1-yl)propan-1-one

• ChemBase ID: 717478
• Molecular Formular: C16H30N4O
• Molecular Mass: 294.4356
• Monoisotopic Mass: 294.2419616
• SMILES: N1(C(=O)CCN2CCNCC2)CCC2(CN(CC2)C)CC1
• Canonical SMILES: CN1CCC2(C1)CCN(CC2)C(=O)CCN1CCNCC1
• InChI: InChI=1S/C16H30N4O/c1-18-9-3-16(14-18)4-10-20(11-5-16)15(21)2-8-19-12-6-17-7-13-19/h17H,2-14H2,1H3
• InChIKey: OSCPODZVABMFQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-methyl-2,8-diazaspiro[4.5]decan-8-yl}-3-(piperazin-1-yl)propan-1-one
• IUPAC Traditional name: 1-{2-methyl-2,8-diazaspiro[4.5]decan-8-yl}-3-(piperazin-1-yl)propan-1-one
• Synonyms: 2-methyl-8-(3-piperazin-1-ylpropanoyl)-2,8-diazaspiro[4.5]decane

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 3
• H Acceptors: 4
• H Donor: 1
• Log P: -0.16
• LOG S: -2.52
• Polar Surface Area: 38.82 Å^2

JChem

• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -7.2251215
• LogD (pH = 7.4): -4.557283
• Log P: -0.5984785
• Molar Refractivity: 86.0787 cm^3
• Polarizability: 33.80064 Å^3
• Polar Surface Area: 38.82 Å^2
• Rotatable Bonds: 3