(3S,4R)-N,N-dimethyl-4-(4-methylphenyl)-1-[2-(1H-pyrazol-1-yl)benzoyl]pyrrolidin-3-amine

• ChemBase ID: 321312
• Molecular Formular: C23H26N4O
• Molecular Mass: 374.47874
• Monoisotopic Mass: 374.21066147
• SMILES: N1(C(=O)c2c(n3nccc3)cccc2)C[C@H]([C@@H](C1)N(C)C)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)[C@@H]1CN(C[C@H]1N(C)C)C(=O)c1ccccc1n1cccn1
• InChI: InChI=1S/C23H26N4O/c1-17-9-11-18(12-10-17)20-15-26(16-22(20)25(2)3)23(28)19-7-4-5-8-21(19)27-14-6-13-24-27/h4-14,20,22H,15-16H2,1-3H3/t20-,22+/m0/s1
• InChIKey: ZRIAHOASRBDOIZ-RBBKRZOGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-N,N-dimethyl-4-(4-methylphenyl)-1-[2-(1H-pyrazol-1-yl)benzoyl]pyrrolidin-3-amine
• IUPAC Traditional name: (3S,4R)-N,N-dimethyl-4-(4-methylphenyl)-1-[2-(pyrazol-1-yl)benzoyl]pyrrolidin-3-amine
• Synonyms: (3S*,4R*)-N,N-dimethyl-4-(4-methylphenyl)-1-[2-(1H-pyrazol-1-yl)benzoyl]-3-pyrrolidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.54045254
• LogD (pH = 7.4): 2.283872
• Log P: 3.450452
• Molar Refractivity: 113.4298 cm^3
• Polarizability: 43.472656 Å^3
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.61
• LOG S: -4.16
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 4