(5R)-5-[4-(1,2,3,4-tetrahydroisoquinolin-2-yl)piperidine-1-carbonyl]pyrrolidin-2-one

• ChemBase ID: 399004
• Molecular Formular: C19H25N3O2
• Molecular Mass: 327.4207
• Monoisotopic Mass: 327.19467706
• SMILES: C(=O)(N1CCC(N2Cc3c(CC2)cccc3)CC1)[C@@H]1NC(=O)CC1
• Canonical SMILES: O=C1CC[C@@H](N1)C(=O)N1CCC(CC1)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C19H25N3O2/c23-18-6-5-17(20-18)19(24)21-11-8-16(9-12-21)22-10-7-14-3-1-2-4-15(14)13-22/h1-4,16-17H,5-13H2,(H,20,23)/t17-/m1/s1
• InChIKey: PFIVYHKFWXIROH-QGZVFWFLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5R)-5-[4-(1,2,3,4-tetrahydroisoquinolin-2-yl)piperidine-1-carbonyl]pyrrolidin-2-one
• IUPAC Traditional name: (5R)-5-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidine-1-carbonyl]pyrrolidin-2-one
• Synonyms: (5R)-5-{[4-(3,4-dihydro-2(1H)-isoquinolinyl)-1-piperidinyl]carbonyl}-2-pyrrolidinone

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -2.87
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 2
• H Acceptors: 3
• H Donor: 1
• Log P: -0.03

JChem

• Molar Refractivity: 93.0767 cm^3
• Polarizability: 35.94454 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 11.574268
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.6259735
• LogD (pH = 7.4): -1.0042318
• Log P: 0.54190755