7-[(2,3-dimethoxyphenyl)methyl]-2-(pyridine-4-carbonyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase ID: 574024
• Molecular Formular: C23H27N3O4
• Molecular Mass: 409.47818
• Monoisotopic Mass: 409.20015636
• SMILES: C12(C(=O)N(Cc3c(c(OC)ccc3)OC)CCC2)CN(C(=O)c2ccncc2)CC1
• Canonical SMILES: COc1c(cccc1OC)CN1CCCC2(C1=O)CCN(C2)C(=O)c1ccncc1
• InChI: InChI=1S/C23H27N3O4/c1-29-19-6-3-5-18(20(19)30-2)15-25-13-4-9-23(22(25)28)10-14-26(16-23)21(27)17-7-11-24-12-8-17/h3,5-8,11-12H,4,9-10,13-16H2,1-2H3
• InChIKey: QXZDFMXDCNPESB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[(2,3-dimethoxyphenyl)methyl]-2-(pyridine-4-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC Traditional name: 7-[(2,3-dimethoxyphenyl)methyl]-2-(pyridine-4-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• Synonyms: 7-(2,3-dimethoxybenzyl)-2-isonicotinoyl-2,7-diazaspiro[4.5]decan-6-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.4117457
• LogD (pH = 7.4): 1.4145693
• Log P: 1.4146055
• Molar Refractivity: 112.9248 cm^3
• Polarizability: 43.233376 Å^3
• Polar Surface Area: 71.97 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.63
• LOG S: -2.72
• Polar Surface Area: 71.97 Å^2
• Rotatable Bonds: 5