N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-1-methyl-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide

• ChemBase ID: 621153
• Molecular Formular: C17H25N3O3
• Molecular Mass: 319.3987
• Monoisotopic Mass: 319.18959168
• SMILES: c1(c(=O)n(c2c(c1)CCCC2)C)C(=O)N[C@@H]1C[C@H](N(C1)C)CO
• Canonical SMILES: OC[C@@H]1C[C@H](CN1C)NC(=O)c1cc2CCCCc2n(c1=O)C
• InChI: InChI=1S/C17H25N3O3/c1-19-9-12(8-13(19)10-21)18-16(22)14-7-11-5-3-4-6-15(11)20(2)17(14)23/h7,12-13,21H,3-6,8-10H2,1-2H3,(H,18,22)/t12-,13+/m1/s1
• InChIKey: XEVPDTUMMWELOR-OLZOCXBDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-1-methyl-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide
• IUPAC Traditional name: N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-1-methyl-2-oxo-5,6,7,8-tetrahydroquinoline-3-carboxamide
• Synonyms: N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-1-methyl-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.87106
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.9750733
• LogD (pH = 7.4): -1.2070462
• Log P: -0.4701749
• Molar Refractivity: 89.7073 cm^3
• Polarizability: 33.951805 Å^3
• Polar Surface Area: 72.88 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: 0.53
• LOG S: -1.98
• Polar Surface Area: 74.57 Å^2
• Rotatable Bonds: 3