N-[(3S,4R)-1-(cyclobutylmethyl)-4-(4-methylphenyl)pyrrolidin-3-yl]cyclopropanecarboxamide

• ChemBase ID: 474907
• Molecular Formular: C20H28N2O
• Molecular Mass: 312.44912
• Monoisotopic Mass: 312.22016353
• SMILES: N1(C[C@H]([C@H](NC(=O)C2CC2)C1)c1ccc(cc1)C)CC1CCC1
• Canonical SMILES: O=C(C1CC1)N[C@@H]1CN(C[C@H]1c1ccc(cc1)C)CC1CCC1
• InChI: InChI=1S/C20H28N2O/c1-14-5-7-16(8-6-14)18-12-22(11-15-3-2-4-15)13-19(18)21-20(23)17-9-10-17/h5-8,15,17-19H,2-4,9-13H2,1H3,(H,21,23)/t18-,19+/m0/s1
• InChIKey: ZCGJTTDAXZAAAL-RBUKOAKNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-1-(cyclobutylmethyl)-4-(4-methylphenyl)pyrrolidin-3-yl]cyclopropanecarboxamide
• IUPAC Traditional name: N-[(3S,4R)-1-(cyclobutylmethyl)-4-(4-methylphenyl)pyrrolidin-3-yl]cyclopropanecarboxamide
• Synonyms: N-[(3S*,4R*)-1-(cyclobutylmethyl)-4-(4-methylphenyl)-3-pyrrolidinyl]cyclopropanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.906161
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.034928065
• LogD (pH = 7.4): 1.5682745
• Log P: 3.2917252
• Molar Refractivity: 93.4431 cm^3
• Polarizability: 36.593674 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.44
• LOG S: -4.42
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 5