N-[(3R,4S)-1-[(methylcarbamoyl)methyl]-4-(propan-2-yl)pyrrolidin-3-yl]-1,2,3,4-tetrahydroquinoline-8-carboxamide

• ChemBase ID: 591157
• Molecular Formular: C20H30N4O2
• Molecular Mass: 358.4778
• Monoisotopic Mass: 358.23687622
• SMILES: c1(C(=O)N[C@@H]2[C@H](CN(C2)CC(=O)NC)C(C)C)c2NCCCc2ccc1
• Canonical SMILES: CNC(=O)CN1C[C@@H]([C@H](C1)NC(=O)c1cccc2c1NCCC2)C(C)C
• InChI: InChI=1S/C20H30N4O2/c1-13(2)16-10-24(12-18(25)21-3)11-17(16)23-20(26)15-8-4-6-14-7-5-9-22-19(14)15/h4,6,8,13,16-17,22H,5,7,9-12H2,1-3H3,(H,21,25)(H,23,26)/t16-,17+/m1/s1
• InChIKey: ANYMXGZPQQATKA-SJORKVTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-1-[(methylcarbamoyl)methyl]-4-(propan-2-yl)pyrrolidin-3-yl]-1,2,3,4-tetrahydroquinoline-8-carboxamide
• IUPAC Traditional name: N-[(3R,4S)-4-isopropyl-1-[(methylcarbamoyl)methyl]pyrrolidin-3-yl]-1,2,3,4-tetrahydroquinoline-8-carboxamide
• Synonyms: N-{(3R*,4S*)-4-isopropyl-1-[2-(methylamino)-2-oxoethyl]-3-pyrrolidinyl}-1,2,3,4-tetrahydro-8-quinolinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.207176
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.12317229
• LogD (pH = 7.4): 1.4492306
• Log P: 1.7272719
• Molar Refractivity: 105.0927 cm^3
• Polarizability: 39.442455 Å^3
• Polar Surface Area: 73.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.94
• LOG S: -4.33
• Polar Surface Area: 73.47 Å^2
• Rotatable Bonds: 5