N-[4-(methylsulfanyl)phenyl]-6-[(2,4,5-trimethoxyphenyl)methyl]-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase ID: 389561
• Molecular Formular: C25H32N2O4S
• Molecular Mass: 456.59758
• Monoisotopic Mass: 456.20827851
• SMILES: C12(C(C1)C(=O)Nc1ccc(SC)cc1)CCN(Cc1c(cc(c(c1)OC)OC)OC)CC2
• Canonical SMILES: COc1cc(OC)c(cc1CN1CCC2(CC1)CC2C(=O)Nc1ccc(cc1)SC)OC
• InChI: InChI=1S/C25H32N2O4S/c1-29-21-14-23(31-3)22(30-2)13-17(21)16-27-11-9-25(10-12-27)15-20(25)24(28)26-18-5-7-19(32-4)8-6-18/h5-8,13-14,20H,9-12,15-16H2,1-4H3,(H,26,28)
• InChIKey: GWXRDQNDNHCOMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(methylsulfanyl)phenyl]-6-[(2,4,5-trimethoxyphenyl)methyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC Traditional name: N-[4-(methylsulfanyl)phenyl]-6-[(2,4,5-trimethoxyphenyl)methyl]-6-azaspiro[2.5]octane-1-carboxamide
• Synonyms: N-[4-(methylthio)phenyl]-6-(2,4,5-trimethoxybenzyl)-6-azaspiro[2.5]octane-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.039376
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.4730479
• LogD (pH = 7.4): 3.19141
• Log P: 3.7005987
• Molar Refractivity: 130.6299 cm^3
• Polarizability: 50.19555 Å^3
• Polar Surface Area: 60.03 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.52
• LOG S: -4.8
• Polar Surface Area: 60.03 Å^2
• Rotatable Bonds: 4