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

• ChemBase ID: 719699
• Molecular Formular: C22H32N2O3S
• Molecular Mass: 404.56608
• Monoisotopic Mass: 404.21336389
• SMILES: C12(C(=O)N(Cc3c(c(OC)ccc3)OC)CCC2)CN(CC1)C1CCSCC1
• Canonical SMILES: COc1c(cccc1OC)CN1CCCC2(C1=O)CCN(C2)C1CCSCC1
• InChI: InChI=1S/C22H32N2O3S/c1-26-19-6-3-5-17(20(19)27-2)15-23-11-4-9-22(21(23)25)10-12-24(16-22)18-7-13-28-14-8-18/h3,5-6,18H,4,7-16H2,1-2H3
• InChIKey: ZQCJYOTYHQORMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[(2,3-dimethoxyphenyl)methyl]-2-(thian-4-yl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC Traditional name: 7-[(2,3-dimethoxyphenyl)methyl]-2-(thian-4-yl)-2,7-diazaspiro[4.5]decan-6-one
• Synonyms: 7-(2,3-dimethoxybenzyl)-2-(tetrahydro-2H-thiopyran-4-yl)-2,7-diazaspiro[4.5]decan-6-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.0859495
• LogD (pH = 7.4): -0.6000366
• Log P: 2.4038694
• Molar Refractivity: 114.5931 cm^3
• Polarizability: 44.753426 Å^3
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.94
• LOG S: -2.98
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 3