N-[(3S,5S)-1-ethyl-5-(ethylcarbamoyl)pyrrolidin-3-yl]-5,6,7,8-tetrahydroquinoline-3-carboxamide

• ChemBase ID: 671826
• Molecular Formular: C19H28N4O2
• Molecular Mass: 344.45122
• Monoisotopic Mass: 344.22122616
• SMILES: N1([C@H](C(=O)NCC)C[C@H](NC(=O)c2cc3c(nc2)CCCC3)C1)CC
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1CC)NC(=O)c1cnc2c(c1)CCCC2
• InChI: InChI=1S/C19H28N4O2/c1-3-20-19(25)17-10-15(12-23(17)4-2)22-18(24)14-9-13-7-5-6-8-16(13)21-11-14/h9,11,15,17H,3-8,10,12H2,1-2H3,(H,20,25)(H,22,24)/t15-,17-/m0/s1
• InChIKey: KNAIEVYUDCMREI-RDJZCZTQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,5S)-1-ethyl-5-(ethylcarbamoyl)pyrrolidin-3-yl]-5,6,7,8-tetrahydroquinoline-3-carboxamide
• IUPAC Traditional name: N-[(3S,5S)-1-ethyl-5-(ethylcarbamoyl)pyrrolidin-3-yl]-5,6,7,8-tetrahydroquinoline-3-carboxamide
• Synonyms: N-{(3S,5S)-1-ethyl-5-[(ethylamino)carbonyl]pyrrolidin-3-yl}-5,6,7,8-tetrahydroquinoline-3-carboxamide (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.198105
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.47856858
• LogD (pH = 7.4): 0.82813394
• Log P: 0.9431953
• Molar Refractivity: 97.5663 cm^3
• Polarizability: 37.33339 Å^3
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.32
• LOG S: -2.84
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 5