2-methyl-N-{[4-(2-oxopyrrolidin-1-yl)phenyl]methyl}-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

• ChemBase ID: 389125
• Molecular Formular: C22H25N3O2
• Molecular Mass: 363.4528
• Monoisotopic Mass: 363.19467706
• SMILES: N1(C(C(=O)NCc2ccc(N3C(=O)CCC3)cc2)Cc2c(C1)cccc2)C
• Canonical SMILES: CN1Cc2ccccc2CC1C(=O)NCc1ccc(cc1)N1CCCC1=O
• InChI: InChI=1S/C22H25N3O2/c1-24-15-18-6-3-2-5-17(18)13-20(24)22(27)23-14-16-8-10-19(11-9-16)25-12-4-7-21(25)26/h2-3,5-6,8-11,20H,4,7,12-15H2,1H3,(H,23,27)
• InChIKey: AKPOFAOXRYVZFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-N-{[4-(2-oxopyrrolidin-1-yl)phenyl]methyl}-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• IUPAC Traditional name: 2-methyl-N-{[4-(2-oxopyrrolidin-1-yl)phenyl]methyl}-3,4-dihydro-1H-isoquinoline-3-carboxamide
• Synonyms: 2-methyl-N-[4-(2-oxo-1-pyrrolidinyl)benzyl]-1,2,3,4-tetrahydro-3-isoquinolinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.248086
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5849987
• LogD (pH = 7.4): 1.9628628
• Log P: 2.1144567
• Molar Refractivity: 105.9459 cm^3
• Polarizability: 40.803917 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.64
• LOG S: -3.25
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 4