2,3-dimethyl-6-[(2S)-2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carbonyl]quinoxaline

• ChemBase ID: 601559
• Molecular Formular: C20H23N5O2
• Molecular Mass: 365.42892
• Monoisotopic Mass: 365.185175
• SMILES: n1c(onc1C(C)C)[C@H]1N(C(=O)c2cc3nc(c(nc3cc2)C)C)CCC1
• Canonical SMILES: O=C(N1CCC[C@H]1c1onc(n1)C(C)C)c1ccc2c(c1)nc(c(n2)C)C
• InChI: InChI=1S/C20H23N5O2/c1-11(2)18-23-19(27-24-18)17-6-5-9-25(17)20(26)14-7-8-15-16(10-14)22-13(4)12(3)21-15/h7-8,10-11,17H,5-6,9H2,1-4H3/t17-/m0/s1
• InChIKey: CKBWGPAGCSIJEP-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dimethyl-6-[(2S)-2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carbonyl]quinoxaline
• IUPAC Traditional name: 6-[(2S)-2-(3-isopropyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]-2,3-dimethylquinoxaline
• Synonyms: 6-{[(2S)-2-(3-isopropyl-1,2,4-oxadiazol-5-yl)-1-pyrrolidinyl]carbonyl}-2,3-dimethylquinoxaline

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.8910685
• LogD (pH = 7.4): 2.8911428
• Log P: 2.8911438
• Molar Refractivity: 101.173 cm^3
• Polarizability: 39.200714 Å^3
• Polar Surface Area: 85.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.92
• LOG S: -2.65
• Polar Surface Area: 85.01 Å^2
• Rotatable Bonds: 3