5-{7-[(2,3-dimethoxyphenyl)methyl]-2,7-diazaspiro[4.5]decane-2-carbonyl}pyridin-2-ol

• ChemBase ID: 706429
• Molecular Formular: C23H29N3O4
• Molecular Mass: 411.49406
• Monoisotopic Mass: 411.21580642
• SMILES: N1(C(=O)c2cnc(cc2)O)CC2(CN(Cc3c(c(OC)ccc3)OC)CCC2)CC1
• Canonical SMILES: COc1cccc(c1OC)CN1CCCC2(C1)CCN(C2)C(=O)c1ccc(nc1)O
• InChI: InChI=1S/C23H29N3O4/c1-29-19-6-3-5-18(21(19)30-2)14-25-11-4-9-23(15-25)10-12-26(16-23)22(28)17-7-8-20(27)24-13-17/h3,5-8,13H,4,9-12,14-16H2,1-2H3,(H,24,27)
• InChIKey: RZLDUTXXBCZDAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{7-[(2,3-dimethoxyphenyl)methyl]-2,7-diazaspiro[4.5]decane-2-carbonyl}pyridin-2-ol
• IUPAC Traditional name: 5-{7-[(2,3-dimethoxyphenyl)methyl]-2,7-diazaspiro[4.5]decane-2-carbonyl}pyridin-2-ol
• Synonyms: 5-{[7-(2,3-dimethoxybenzyl)-2,7-diazaspiro[4.5]dec-2-yl]carbonyl}-2-pyridinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.277056
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.20946035
• LogD (pH = 7.4): 1.5588326
• Log P: 2.3013709
• Molar Refractivity: 115.3879 cm^3
• Polarizability: 44.15095 Å^3
• Polar Surface Area: 75.13 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.45
• LOG S: -3.7
• Polar Surface Area: 75.13 Å^2
• Rotatable Bonds: 3