N-(2-phenylethyl)-6-[2-(3,4,5-trimethoxyphenyl)acetyl]-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase ID: 336449
• Molecular Formular: C27H34N2O5
• Molecular Mass: 466.56926
• Monoisotopic Mass: 466.2467722
• SMILES: C12(C(C1)C(=O)NCCc1ccccc1)CCN(C(=O)Cc1cc(c(c(c1)OC)OC)OC)CC2
• Canonical SMILES: COc1c(OC)cc(cc1OC)CC(=O)N1CCC2(CC1)CC2C(=O)NCCc1ccccc1
• InChI: InChI=1S/C27H34N2O5/c1-32-22-15-20(16-23(33-2)25(22)34-3)17-24(30)29-13-10-27(11-14-29)18-21(27)26(31)28-12-9-19-7-5-4-6-8-19/h4-8,15-16,21H,9-14,17-18H2,1-3H3,(H,28,31)
• InChIKey: LMTCLSVNXYBQPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-phenylethyl)-6-[2-(3,4,5-trimethoxyphenyl)acetyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC Traditional name: N-(2-phenylethyl)-6-[2-(3,4,5-trimethoxyphenyl)acetyl]-6-azaspiro[2.5]octane-1-carboxamide
• Synonyms: N-(2-phenylethyl)-6-[(3,4,5-trimethoxyphenyl)acetyl]-6-azaspiro[2.5]octane-1-carboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 1
• Log P: 1.05
• LOG S: -5.24
• Polar Surface Area: 77.1 Å^2
• Rotatable Bonds: 6
• H Acceptors: 5

JChem

• LogD (pH = 5.5): 2.4047084
• LogD (pH = 7.4): 2.4047086
• Log P: 2.4047086
• Molar Refractivity: 130.0607 cm^3
• Polarizability: 50.539448 Å^3
• Polar Surface Area: 77.1 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true
• Acid pKa: 15.6655035
• H Acceptors: 5
• H Donor: 1