N-[(3S,4S)-4-methoxypyrrolidin-3-yl]-2,7,8-trimethylquinoline-4-carboxamide

• ChemBase ID: 854473
• Molecular Formular: C18H23N3O2
• Molecular Mass: 313.39412
• Monoisotopic Mass: 313.17902699
• SMILES: c12c(c(C(=O)N[C@@H]3[C@H](CNC3)OC)cc(n1)C)ccc(c2C)C
• Canonical SMILES: CO[C@H]1CNC[C@@H]1NC(=O)c1cc(C)nc2c1ccc(c2C)C
• InChI: InChI=1S/C18H23N3O2/c1-10-5-6-13-14(7-11(2)20-17(13)12(10)3)18(22)21-15-8-19-9-16(15)23-4/h5-7,15-16,19H,8-9H2,1-4H3,(H,21,22)/t15-,16-/m0/s1
• InChIKey: ZSMWBKKWZOIKEY-HOTGVXAUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4S)-4-methoxypyrrolidin-3-yl]-2,7,8-trimethylquinoline-4-carboxamide
• IUPAC Traditional name: N-[(3S,4S)-4-methoxypyrrolidin-3-yl]-2,7,8-trimethylquinoline-4-carboxamide
• Synonyms: N-[(3S,4S)-4-methoxy-3-pyrrolidinyl]-2,7,8-trimethyl-4-quinolinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.356647
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.2947593
• LogD (pH = 7.4): -0.2596283
• Log P: 1.90006
• Molar Refractivity: 89.7676 cm^3
• Polarizability: 35.77256 Å^3
• Polar Surface Area: 63.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.69
• LOG S: -2.93
• Polar Surface Area: 63.25 Å^2
• Rotatable Bonds: 3