2,3-dimethyl-N-{[8-(pyridine-4-carbonyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}benzamide

• ChemBase ID: 387920
• Molecular Formular: C24H29N3O3
• Molecular Mass: 407.50536
• Monoisotopic Mass: 407.2208918
• SMILES: C(=O)(N1CCC2(OC(CNC(=O)c3c(c(ccc3)C)C)CC2)CC1)c1ccncc1
• Canonical SMILES: O=C(c1ccncc1)N1CCC2(CC1)CCC(O2)CNC(=O)c1cccc(c1C)C
• InChI: InChI=1S/C24H29N3O3/c1-17-4-3-5-21(18(17)2)22(28)26-16-20-6-9-24(30-20)10-14-27(15-11-24)23(29)19-7-12-25-13-8-19/h3-5,7-8,12-13,20H,6,9-11,14-16H2,1-2H3,(H,26,28)
• InChIKey: WCNBCGGAFHHXRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dimethyl-N-{[8-(pyridine-4-carbonyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}benzamide
• IUPAC Traditional name: 2,3-dimethyl-N-{[8-(pyridine-4-carbonyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}benzamide
• Synonyms: N-[(8-isonicotinoyl-1-oxa-8-azaspiro[4.5]dec-2-yl)methyl]-2,3-dimethylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.36931
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3040948
• LogD (pH = 7.4): 2.3069289
• Log P: 2.306965
• Molar Refractivity: 116.4957 cm^3
• Polarizability: 44.03227 Å^3
• Polar Surface Area: 71.53 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: 2.13
• LOG S: -6.45
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 4