3-[2-(4-methyl-1,2,5-oxadiazol-3-yl)pyrrolidin-1-yl]-1-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-1-one

• ChemBase ID: 593736
• Molecular Formular: C19H24N4O2
• Molecular Mass: 340.41946
• Monoisotopic Mass: 340.18992603
• SMILES: c1(nonc1C)C1N(CCC(=O)N2Cc3c(CC2)cccc3)CCC1
• Canonical SMILES: O=C(N1CCc2c(C1)cccc2)CCN1CCCC1c1nonc1C
• InChI: InChI=1S/C19H24N4O2/c1-14-19(21-25-20-14)17-7-4-10-22(17)12-9-18(24)23-11-8-15-5-2-3-6-16(15)13-23/h2-3,5-6,17H,4,7-13H2,1H3
• InChIKey: QATZCYIXDSVLSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(4-methyl-1,2,5-oxadiazol-3-yl)pyrrolidin-1-yl]-1-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-1-one
• IUPAC Traditional name: 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[2-(4-methyl-1,2,5-oxadiazol-3-yl)pyrrolidin-1-yl]propan-1-one
• Synonyms: 2-{3-[2-(4-methyl-1,2,5-oxadiazol-3-yl)pyrrolidin-1-yl]propanoyl}-1,2,3,4-tetrahydroisoquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.71569383
• LogD (pH = 7.4): 0.98609394
• Log P: 1.4538509
• Molar Refractivity: 96.6487 cm^3
• Polarizability: 36.49011 Å^3
• Polar Surface Area: 62.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.07
• LOG S: -3.45
• Polar Surface Area: 62.47 Å^2
• Rotatable Bonds: 4