N-{[1-(2-methylpropyl)pyrrolidin-3-yl]methyl}-1,2,3,4-tetrahydroquinoline-8-carboxamide

• ChemBase ID: 420627
• Molecular Formular: C19H29N3O
• Molecular Mass: 315.45306
• Monoisotopic Mass: 315.23106256
• SMILES: c1(c2NCCCc2ccc1)C(=O)NCC1CN(CC(C)C)CC1
• Canonical SMILES: CC(CN1CCC(C1)CNC(=O)c1cccc2c1NCCC2)C
• InChI: InChI=1S/C19H29N3O/c1-14(2)12-22-10-8-15(13-22)11-21-19(23)17-7-3-5-16-6-4-9-20-18(16)17/h3,5,7,14-15,20H,4,6,8-13H2,1-2H3,(H,21,23)
• InChIKey: HCFDLWAAMIKESS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(2-methylpropyl)pyrrolidin-3-yl]methyl}-1,2,3,4-tetrahydroquinoline-8-carboxamide
• IUPAC Traditional name: N-{[1-(2-methylpropyl)pyrrolidin-3-yl]methyl}-1,2,3,4-tetrahydroquinoline-8-carboxamide
• Synonyms: N-[(1-isobutylpyrrolidin-3-yl)methyl]-1,2,3,4-tetrahydroquinoline-8-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.414068
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.47003126
• LogD (pH = 7.4): 0.5027879
• Log P: 2.9834955
• Molar Refractivity: 97.451 cm^3
• Polarizability: 36.394115 Å^3
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.89
• LOG S: -4.82
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 5