9-(1-methyl-6-oxo-1,6-dihydropyridine-3-carbonyl)-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 685587
• Molecular Formular: C21H29N3O4
• Molecular Mass: 387.47266
• Monoisotopic Mass: 387.21580642
• SMILES: c1(C(=O)N2CCC3(CN(C(=O)CC3)CC3OCCC3)CC2)cn(c(=O)cc1)C
• Canonical SMILES: O=C1CCC2(CN1CC1CCCO1)CCN(CC2)C(=O)c1ccc(=O)n(c1)C
• InChI: InChI=1S/C21H29N3O4/c1-22-13-16(4-5-18(22)25)20(27)23-10-8-21(9-11-23)7-6-19(26)24(15-21)14-17-3-2-12-28-17/h4-5,13,17H,2-3,6-12,14-15H2,1H3
• InChIKey: GELPISFIGIJNLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-(1-methyl-6-oxo-1,6-dihydropyridine-3-carbonyl)-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 9-(1-methyl-6-oxopyridine-3-carbonyl)-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 9-[(1-methyl-6-oxo-1,6-dihydropyridin-3-yl)carbonyl]-2-(tetrahydrofuran-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.380868
• LogD (pH = 7.4): -0.3808663
• Log P: -0.38086626
• Molar Refractivity: 105.9736 cm^3
• Polarizability: 40.36742 Å^3
• Polar Surface Area: 70.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: -0.92
• LOG S: -2.55
• Polar Surface Area: 71.85 Å^2
• Rotatable Bonds: 3