N-[(3S,4S)-4-methoxypyrrolidin-3-yl]-2,6-dimethylquinoline-4-carboxamide

• ChemBase ID: 439107
• Molecular Formular: C17H21N3O2
• Molecular Mass: 299.36754
• Monoisotopic Mass: 299.16337693
• SMILES: C(=O)(c1c2c(nc(c1)C)ccc(c2)C)N[C@@H]1[C@H](CNC1)OC
• Canonical SMILES: CO[C@H]1CNC[C@@H]1NC(=O)c1cc(C)nc2c1cc(C)cc2
• InChI: InChI=1S/C17H21N3O2/c1-10-4-5-14-12(6-10)13(7-11(2)19-14)17(21)20-15-8-18-9-16(15)22-3/h4-7,15-16,18H,8-9H2,1-3H3,(H,20,21)/t15-,16-/m0/s1
• InChIKey: DRGSSFINYRDZBG-HOTGVXAUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4S)-4-methoxypyrrolidin-3-yl]-2,6-dimethylquinoline-4-carboxamide
• IUPAC Traditional name: N-[(3S,4S)-4-methoxypyrrolidin-3-yl]-2,6-dimethylquinoline-4-carboxamide
• Synonyms: N-[(3S,4S)-4-methoxy-3-pyrrolidinyl]-2,6-dimethyl-4-quinolinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.256159
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.8037822
• LogD (pH = 7.4): -0.77299327
• Log P: 1.3866386
• Molar Refractivity: 84.7264 cm^3
• Polarizability: 34.00698 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: 1.23
• LOG S: -2.43
• Polar Surface Area: 63.25 Å^2
• Rotatable Bonds: 3