N-[(3R,5S)-5-(diethylcarbamoyl)-1-methylpyrrolidin-3-yl]-5,6,7,8-tetrahydroquinoline-3-carboxamide

• ChemBase ID: 592118
• Molecular Formular: C20H30N4O2
• Molecular Mass: 358.4778
• Monoisotopic Mass: 358.23687622
• SMILES: [C@@H]1(N(C[C@H](NC(=O)c2cc3c(nc2)CCCC3)C1)C)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1C)NC(=O)c1cnc2c(c1)CCCC2)CC
• InChI: InChI=1S/C20H30N4O2/c1-4-24(5-2)20(26)18-11-16(13-23(18)3)22-19(25)15-10-14-8-6-7-9-17(14)21-12-15/h10,12,16,18H,4-9,11,13H2,1-3H3,(H,22,25)/t16-,18+/m1/s1
• InChIKey: PQZCQKYLNOSRHD-AEFFLSMTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,5S)-5-(diethylcarbamoyl)-1-methylpyrrolidin-3-yl]-5,6,7,8-tetrahydroquinoline-3-carboxamide
• IUPAC Traditional name: N-[(3R,5S)-5-(diethylcarbamoyl)-1-methylpyrrolidin-3-yl]-5,6,7,8-tetrahydroquinoline-3-carboxamide
• Synonyms: N-{(3R,5S)-5-[(diethylamino)carbonyl]-1-methylpyrrolidin-3-yl}-5,6,7,8-tetrahydroquinoline-3-carboxamide (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.266394
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.25608134
• LogD (pH = 7.4): 1.0517118
• Log P: 1.1668713
• Molar Refractivity: 102.463 cm^3
• Polarizability: 39.172337 Å^3
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.62
• LOG S: -3.2
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 5