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

• ChemBase ID: 686385
• Molecular Formular: C22H28N2O3S
• Molecular Mass: 400.53432
• Monoisotopic Mass: 400.18206377
• SMILES: N1(C(=O)c2sccc2)CC2(CN(Cc3c(c(OC)ccc3)OC)CCC2)CC1
• Canonical SMILES: COc1c(cccc1OC)CN1CCCC2(C1)CCN(C2)C(=O)c1cccs1
• InChI: InChI=1S/C22H28N2O3S/c1-26-18-7-3-6-17(20(18)27-2)14-23-11-5-9-22(15-23)10-12-24(16-22)21(25)19-8-4-13-28-19/h3-4,6-8,13H,5,9-12,14-16H2,1-2H3
• InChIKey: NOOBJGHOARGYBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[(2,3-dimethoxyphenyl)methyl]-2-(thiophene-2-carbonyl)-2,7-diazaspiro[4.5]decane
• IUPAC Traditional name: 7-[(2,3-dimethoxyphenyl)methyl]-2-(thiophene-2-carbonyl)-2,7-diazaspiro[4.5]decane
• Synonyms: 7-(2,3-dimethoxybenzyl)-2-(2-thienylcarbonyl)-2,7-diazaspiro[4.5]decane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.6677143
• LogD (pH = 7.4): 2.4325628
• Log P: 3.1410325
• Molar Refractivity: 112.1403 cm^3
• Polarizability: 43.104694 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: 2.96
• LOG S: -3.39
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 3