(3S,4R)-1-[(3-cyclohexyl-1H-pyrazol-4-yl)methyl]-4-(4-methoxyphenyl)-N,N-dimethylpyrrolidin-3-amine

• ChemBase ID: 560514
• Molecular Formular: C23H34N4O
• Molecular Mass: 382.54226
• Monoisotopic Mass: 382.27326173
• SMILES: c1(c(n[nH]c1)C1CCCCC1)CN1C[C@H]([C@@H](C1)N(C)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN(C[C@H]1N(C)C)Cc1c[nH]nc1C1CCCCC1
• InChI: InChI=1S/C23H34N4O/c1-26(2)22-16-27(15-21(22)17-9-11-20(28-3)12-10-17)14-19-13-24-25-23(19)18-7-5-4-6-8-18/h9-13,18,21-22H,4-8,14-16H2,1-3H3,(H,24,25)/t21-,22+/m0/s1
• InChIKey: QPLJYEWIVBYMJC-FCHUYYIVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-1-[(3-cyclohexyl-1H-pyrazol-4-yl)methyl]-4-(4-methoxyphenyl)-N,N-dimethylpyrrolidin-3-amine
• IUPAC Traditional name: (3S,4R)-1-[(3-cyclohexyl-1H-pyrazol-4-yl)methyl]-4-(4-methoxyphenyl)-N,N-dimethylpyrrolidin-3-amine
• Synonyms: (3S*,4R*)-1-[(3-cyclohexyl-1H-pyrazol-4-yl)methyl]-4-(4-methoxyphenyl)-N,N-dimethylpyrrolidin-3-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.783401
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.3333168
• LogD (pH = 7.4): 1.838126
• Log P: 3.8860016
• Molar Refractivity: 115.6421 cm^3
• Polarizability: 44.63467 Å^3
• Polar Surface Area: 44.39 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.5
• LOG S: -3.97
• Polar Surface Area: 44.39 Å^2
• Rotatable Bonds: 6