3-{3-[methyl(2-methylpropyl)amino]propyl}-8-(piperidin-3-ylmethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase ID: 410259
• Molecular Formular: C21H40N4O2
• Molecular Mass: 380.5679
• Monoisotopic Mass: 380.31512654
• SMILES: C1(=O)N(CC2(O1)CCN(CC1CNCCC1)CC2)CCCN(CC(C)C)C
• Canonical SMILES: CC(CN(CCCN1CC2(OC1=O)CCN(CC2)CC1CCCNC1)C)C
• InChI: InChI=1S/C21H40N4O2/c1-18(2)15-23(3)10-5-11-25-17-21(27-20(25)26)7-12-24(13-8-21)16-19-6-4-9-22-14-19/h18-19,22H,4-17H2,1-3H3
• InChIKey: QFGWMHHMZGPQKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{3-[methyl(2-methylpropyl)amino]propyl}-8-(piperidin-3-ylmethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC Traditional name: 3-{3-[methyl(2-methylpropyl)amino]propyl}-8-(piperidin-3-ylmethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• Synonyms: 3-{3-[isobutyl(methyl)amino]propyl}-8-(piperidin-3-ylmethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -7.874333
• LogD (pH = 7.4): -4.8522882
• Log P: 1.284228
• Molar Refractivity: 110.7589 cm^3
• Polarizability: 43.70122 Å^3
• Polar Surface Area: 48.05 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.78
• LOG S: -3.34
• Polar Surface Area: 48.05 Å^2
• Rotatable Bonds: 8