(3S,5S)-1-methyl-5-[3-(4-phenylphenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]pyrrolidin-3-amine

• ChemBase ID: 864973
• Molecular Formular: C24H26N4O2
• Molecular Mass: 402.48884
• Monoisotopic Mass: 402.20557609
• SMILES: c12c(noc2CCN(C(=O)[C@H]2N(C[C@H](C2)N)C)C1)c1ccc(cc1)c1ccccc1
• Canonical SMILES: N[C@@H]1CN([C@@H](C1)C(=O)N1CCc2c(C1)c(no2)c1ccc(cc1)c1ccccc1)C
• InChI: InChI=1S/C24H26N4O2/c1-27-14-19(25)13-21(27)24(29)28-12-11-22-20(15-28)23(26-30-22)18-9-7-17(8-10-18)16-5-3-2-4-6-16/h2-10,19,21H,11-15,25H2,1H3/t19-,21-/m0/s1
• InChIKey: BYXHVEGVHKCYTM-FPOVZHCZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,5S)-1-methyl-5-[3-(4-phenylphenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]pyrrolidin-3-amine
• IUPAC Traditional name: (3S,5S)-1-methyl-5-[3-(4-phenylphenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]pyrrolidin-3-amine
• Synonyms: (3S,5S)-5-[(3-biphenyl-4-yl-6,7-dihydroisoxazolo[4,5-c]pyridin-5(4H)-yl)carbonyl]-1-methylpyrrolidin-3-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.99565774
• LogD (pH = 7.4): 0.22718246
• Log P: 2.1722443
• Molar Refractivity: 117.2025 cm^3
• Polarizability: 47.639385 Å^3
• Polar Surface Area: 75.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.98
• LOG S: -3.83
• Polar Surface Area: 75.6 Å^2
• Rotatable Bonds: 3