1-{7-[(2,3-dimethoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}-3-(pyridin-2-yl)propan-1-one

• ChemBase ID: 363876
• Molecular Formular: C25H33N3O3
• Molecular Mass: 423.54782
• Monoisotopic Mass: 423.25219193
• SMILES: N1(C(=O)CCc2ncccc2)CC2(CN(Cc3c(c(OC)ccc3)OC)CCC2)CC1
• Canonical SMILES: COc1c(cccc1OC)CN1CCCC2(C1)CCN(C2)C(=O)CCc1ccccn1
• InChI: InChI=1S/C25H33N3O3/c1-30-22-9-5-7-20(24(22)31-2)17-27-15-6-12-25(18-27)13-16-28(19-25)23(29)11-10-21-8-3-4-14-26-21/h3-5,7-9,14H,6,10-13,15-19H2,1-2H3
• InChIKey: WTQYFIMKLDVEAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{7-[(2,3-dimethoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}-3-(pyridin-2-yl)propan-1-one
• IUPAC Traditional name: 1-{7-[(2,3-dimethoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}-3-(pyridin-2-yl)propan-1-one
• Synonyms: 7-(2,3-dimethoxybenzyl)-2-[3-(2-pyridinyl)propanoyl]-2,7-diazaspiro[4.5]decane

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.27753288
• LogD (pH = 7.4): 1.5388443
• Log P: 2.3091288
• Molar Refractivity: 121.3221 cm^3
• Polarizability: 47.43268 Å^3
• Polar Surface Area: 54.9 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.04
• LOG S: -3.24
• Polar Surface Area: 54.9 Å^2
• Rotatable Bonds: 5