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

• ChemBase ID: 531774
• Molecular Formular: C21H24N6O
• Molecular Mass: 376.45486
• Monoisotopic Mass: 376.20115942
• SMILES: N1(C(=O)c2ccc(n3nnnc3)cc2)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)c1ccc(cc1)n1cnnn1
• InChI: InChI=1S/C21H24N6O/c1-15-4-6-16(7-5-15)19-12-26(13-20(19)25(2)3)21(28)17-8-10-18(11-9-17)27-14-22-23-24-27/h4-11,14,19-20H,12-13H2,1-3H3/t19-,20+/m0/s1
• InChIKey: KYFDXROSFKSDEV-VQTJNVASSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.50788575
• LogD (pH = 7.4): 1.2354782
• Log P: 2.402058
• Molar Refractivity: 112.003 cm^3
• Polarizability: 41.694633 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.17
• LOG S: -2.94
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 4