6-[(3,4-dimethoxyphenyl)methyl]-N-[(1-phenylcyclopentyl)methyl]-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase ID: 384821
• Molecular Formular: C29H38N2O3
• Molecular Mass: 462.62362
• Monoisotopic Mass: 462.28824309
• SMILES: C12(C(C1)C(=O)NCC1(c3ccccc3)CCCC1)CCN(Cc1cc(c(cc1)OC)OC)CC2
• Canonical SMILES: COc1cc(ccc1OC)CN1CCC2(CC1)CC2C(=O)NCC1(CCCC1)c1ccccc1
• InChI: InChI=1S/C29H38N2O3/c1-33-25-11-10-22(18-26(25)34-2)20-31-16-14-28(15-17-31)19-24(28)27(32)30-21-29(12-6-7-13-29)23-8-4-3-5-9-23/h3-5,8-11,18,24H,6-7,12-17,19-21H2,1-2H3,(H,30,32)
• InChIKey: OLQRBYSUFSETIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(3,4-dimethoxyphenyl)methyl]-N-[(1-phenylcyclopentyl)methyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC Traditional name: 6-[(3,4-dimethoxyphenyl)methyl]-N-[(1-phenylcyclopentyl)methyl]-6-azaspiro[2.5]octane-1-carboxamide
• Synonyms: 6-(3,4-dimethoxybenzyl)-N-[(1-phenylcyclopentyl)methyl]-6-azaspiro[2.5]octane-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.783011
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7649143
• LogD (pH = 7.4): 3.539023
• Log P: 4.394004
• Molar Refractivity: 135.4865 cm^3
• Polarizability: 53.1367 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.38
• LOG S: -4.51
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 6