N-[(3R,4S)-1-acetyl-4-cyclopropylpyrrolidin-3-yl]-1-methyl-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide

• ChemBase ID: 512436
• Molecular Formular: C20H27N3O3
• Molecular Mass: 357.44668
• Monoisotopic Mass: 357.20524174
• SMILES: c1(c(=O)n(c2c(c1)CCCC2)C)C(=O)N[C@@H]1[C@H](CN(C(=O)C)C1)C1CC1
• Canonical SMILES: CC(=O)N1C[C@@H]([C@H](C1)C1CC1)NC(=O)c1cc2CCCCc2n(c1=O)C
• InChI: InChI=1S/C20H27N3O3/c1-12(24)23-10-16(13-7-8-13)17(11-23)21-19(25)15-9-14-5-3-4-6-18(14)22(2)20(15)26/h9,13,16-17H,3-8,10-11H2,1-2H3,(H,21,25)/t16-,17+/m1/s1
• InChIKey: FOTBFHSRCXFSFP-SJORKVTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-1-acetyl-4-cyclopropylpyrrolidin-3-yl]-1-methyl-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide
• IUPAC Traditional name: N-[(3R,4S)-1-acetyl-4-cyclopropylpyrrolidin-3-yl]-1-methyl-2-oxo-5,6,7,8-tetrahydroquinoline-3-carboxamide
• Synonyms: N-[(3R*,4S*)-1-acetyl-4-cyclopropyl-3-pyrrolidinyl]-1-methyl-2-oxo-1,2,5,6,7,8-hexahydro-3-quinolinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.183148
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.13423914
• LogD (pH = 7.4): 0.13423978
• Log P: 0.1342398
• Molar Refractivity: 99.7798 cm^3
• Polarizability: 37.8146 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.68
• LOG S: -2.39
• Polar Surface Area: 71.41 Å^2
• Rotatable Bonds: 3