7-[(2,3-dimethoxyphenyl)methyl]-2-(2-methoxypyrimidine-5-carbonyl)-2,7-diazaspiro[4.5]decane

• ChemBase ID: 865359
• Molecular Formular: C23H30N4O4
• Molecular Mass: 426.5087
• Monoisotopic Mass: 426.22670546
• SMILES: N1(C(=O)c2cnc(nc2)OC)CC2(CN(Cc3c(c(OC)ccc3)OC)CCC2)CC1
• Canonical SMILES: COc1ncc(cn1)C(=O)N1CCC2(C1)CCCN(C2)Cc1cccc(c1OC)OC
• InChI: InChI=1S/C23H30N4O4/c1-29-19-7-4-6-17(20(19)30-2)14-26-10-5-8-23(15-26)9-11-27(16-23)21(28)18-12-24-22(31-3)25-13-18/h4,6-7,12-13H,5,8-11,14-16H2,1-3H3
• InChIKey: JPIAISOPFMJOKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[(2,3-dimethoxyphenyl)methyl]-2-(2-methoxypyrimidine-5-carbonyl)-2,7-diazaspiro[4.5]decane
• IUPAC Traditional name: 7-[(2,3-dimethoxyphenyl)methyl]-2-(2-methoxypyrimidine-5-carbonyl)-2,7-diazaspiro[4.5]decane
• Synonyms: 7-(2,3-dimethoxybenzyl)-2-[(2-methoxy-5-pyrimidinyl)carbonyl]-2,7-diazaspiro[4.5]decane

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): -0.66091084
• LogD (pH = 7.4): 1.105361
• Log P: 1.8257555
• Molar Refractivity: 118.3239 cm^3
• Polarizability: 45.192257 Å^3
• Polar Surface Area: 77.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 2.05
• LOG S: -2.7
• Polar Surface Area: 77.02 Å^2
• Rotatable Bonds: 3