methyl({3-[1-(4-methylphenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl}methyl){[1-(2-methylpropyl)pyrrolidin-3-yl]methyl}amine

• ChemBase ID: 424416
• Molecular Formular: C25H38N4O
• Molecular Mass: 410.59542
• Monoisotopic Mass: 410.30456186
• SMILES: c1(nc(on1)CN(CC1CN(CC(C)C)CC1)C)C1(c2ccc(cc2)C)CCCC1
• Canonical SMILES: CN(Cc1onc(n1)C1(CCCC1)c1ccc(cc1)C)CC1CCN(C1)CC(C)C
• InChI: InChI=1S/C25H38N4O/c1-19(2)15-29-14-11-21(17-29)16-28(4)18-23-26-24(27-30-23)25(12-5-6-13-25)22-9-7-20(3)8-10-22/h7-10,19,21H,5-6,11-18H2,1-4H3
• InChIKey: PRNYPEJOHQOALO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl({3-[1-(4-methylphenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl}methyl){[1-(2-methylpropyl)pyrrolidin-3-yl]methyl}amine
• IUPAC Traditional name: methyl({3-[1-(4-methylphenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl}methyl){[1-(2-methylpropyl)pyrrolidin-3-yl]methyl}amine
• Synonyms: 1-(1-isobutyl-3-pyrrolidinyl)-N-methyl-N-({3-[1-(4-methylphenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl}methyl)methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.4420924
• LogD (pH = 7.4): 2.6382494
• Log P: 5.5179667
• Molar Refractivity: 135.2145 cm^3
• Polarizability: 47.77943 Å^3
• Polar Surface Area: 45.4 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.79
• LOG S: -4.14
• Polar Surface Area: 45.4 Å^2
• Rotatable Bonds: 7