N-methyl-2-[3-oxo-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-9-yl]pyridine-3-carboxamide

• ChemBase ID: 749056
• Molecular Formular: C21H30N4O3
• Molecular Mass: 386.4879
• Monoisotopic Mass: 386.23179084
• SMILES: c1(c(C(=O)NC)cccn1)N1CCC2(CN(C(=O)CC2)CC2OCCC2)CC1
• Canonical SMILES: CNC(=O)c1cccnc1N1CCC2(CC1)CCC(=O)N(C2)CC1CCCO1
• InChI: InChI=1S/C21H30N4O3/c1-22-20(27)17-5-2-10-23-19(17)24-11-8-21(9-12-24)7-6-18(26)25(15-21)14-16-4-3-13-28-16/h2,5,10,16H,3-4,6-9,11-15H2,1H3,(H,22,27)
• InChIKey: SNCIIFLALPGDPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-2-[3-oxo-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-9-yl]pyridine-3-carboxamide
• IUPAC Traditional name: N-methyl-2-[3-oxo-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-9-yl]pyridine-3-carboxamide
• Synonyms: N-methyl-2-[3-oxo-2-(tetrahydrofuran-2-ylmethyl)-2,9-diazaspiro[5.5]undec-9-yl]nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.111799
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.6886915
• LogD (pH = 7.4): 0.8333002
• Log P: 0.8355235
• Molar Refractivity: 108.0351 cm^3
• Polarizability: 40.770184 Å^3
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.23
• LOG S: -3.52
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 4