6-[(2,3-dimethoxyphenyl)methyl]-N-(2-methyl-1,3-benzothiazol-5-yl)-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase ID: 441373
• Molecular Formular: C25H29N3O3S
• Molecular Mass: 451.58106
• Monoisotopic Mass: 451.1929628
• SMILES: C12(C(C1)C(=O)Nc1cc3nc(sc3cc1)C)CCN(Cc1c(c(OC)ccc1)OC)CC2
• Canonical SMILES: COc1c(cccc1OC)CN1CCC2(CC1)CC2C(=O)Nc1ccc2c(c1)nc(s2)C
• InChI: InChI=1S/C25H29N3O3S/c1-16-26-20-13-18(7-8-22(20)32-16)27-24(29)19-14-25(19)9-11-28(12-10-25)15-17-5-4-6-21(30-2)23(17)31-3/h4-8,13,19H,9-12,14-15H2,1-3H3,(H,27,29)
• InChIKey: WDSMAIUJADOFCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(2,3-dimethoxyphenyl)methyl]-N-(2-methyl-1,3-benzothiazol-5-yl)-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC Traditional name: 6-[(2,3-dimethoxyphenyl)methyl]-N-(2-methyl-1,3-benzothiazol-5-yl)-6-azaspiro[2.5]octane-1-carboxamide
• Synonyms: 6-(2,3-dimethoxybenzyl)-N-(2-methyl-1,3-benzothiazol-5-yl)-6-azaspiro[2.5]octane-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.501913
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.98172146
• LogD (pH = 7.4): 2.7514343
• Log P: 3.4933436
• Molar Refractivity: 126.9192 cm^3
• Polarizability: 49.844414 Å^3
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.07
• LOG S: -4.76
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 4