7-[(2,3-dimethoxyphenyl)methyl]-2-(quinolin-8-ylmethyl)-2,7-diazaspiro[4.5]decane

• ChemBase ID: 724915
• Molecular Formular: C27H33N3O2
• Molecular Mass: 431.56982
• Monoisotopic Mass: 431.25727731
• SMILES: c1(c(c(OC)ccc1)OC)CN1CC2(CN(Cc3c4ncccc4ccc3)CC2)CCC1
• Canonical SMILES: COc1cccc(c1OC)CN1CCCC2(C1)CCN(C2)Cc1cccc2c1nccc2
• InChI: InChI=1S/C27H33N3O2/c1-31-24-11-4-9-23(26(24)32-2)18-29-15-6-12-27(19-29)13-16-30(20-27)17-22-8-3-7-21-10-5-14-28-25(21)22/h3-5,7-11,14H,6,12-13,15-20H2,1-2H3
• InChIKey: CUMACYYYNSQFSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[(2,3-dimethoxyphenyl)methyl]-2-(quinolin-8-ylmethyl)-2,7-diazaspiro[4.5]decane
• IUPAC Traditional name: 7-[(2,3-dimethoxyphenyl)methyl]-2-(quinolin-8-ylmethyl)-2,7-diazaspiro[4.5]decane
• Synonyms: 8-{[7-(2,3-dimethoxybenzyl)-2,7-diazaspiro[4.5]dec-2-yl]methyl}quinoline

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.36
• LOG S: -2.88
• Polar Surface Area: 37.83 Å^2
• Rotatable Bonds: 4

JChem

• H Donor: 0
• LogD (pH = 5.5): -0.8355736
• LogD (pH = 7.4): 1.5248493
• Log P: 4.02921
• Molar Refractivity: 128.8426 cm^3
• Polarizability: 51.644707 Å^3
• Polar Surface Area: 37.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 5