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

• ChemBase ID: 826675
• Molecular Formular: C22H25N5O
• Molecular Mass: 375.4668
• Monoisotopic Mass: 375.20591045
• SMILES: N1(C(=O)c2c(c3nc[nH]n3)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)c1ccccc1c1nc[nH]n1
• InChI: InChI=1S/C22H25N5O/c1-15-8-10-16(11-9-15)19-12-27(13-20(19)26(2)3)22(28)18-7-5-4-6-17(18)21-23-14-24-25-21/h4-11,14,19-20H,12-13H2,1-3H3,(H,23,24,25)/t19-,20+/m0/s1
• InChIKey: IGNKQOXHXBIQQE-VQTJNVASSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.004844
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.37046894
• LogD (pH = 7.4): 2.1297977
• Log P: 2.7976706
• Molar Refractivity: 123.3407 cm^3
• Polarizability: 42.577984 Å^3
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.24
• LOG S: -3.0
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 4