3-[2-(pyridin-2-yl)pyrrolidin-1-yl]-1-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-1-one

• ChemBase ID: 442483
• Molecular Formular: C21H25N3O
• Molecular Mass: 335.4427
• Monoisotopic Mass: 335.19976244
• SMILES: N1(C(=O)CCN2C(c3ncccc3)CCC2)Cc2c(CC1)cccc2
• Canonical SMILES: O=C(N1CCc2c(C1)cccc2)CCN1CCCC1c1ccccn1
• InChI: InChI=1S/C21H25N3O/c25-21(24-14-10-17-6-1-2-7-18(17)16-24)11-15-23-13-5-9-20(23)19-8-3-4-12-22-19/h1-4,6-8,12,20H,5,9-11,13-16H2
• InChIKey: YWGQDASFOJOXLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(pyridin-2-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-(pyridin-2-yl)pyrrolidin-1-yl]propan-1-one
• Synonyms: 2-{3-[2-(2-pyridinyl)-1-pyrrolidinyl]propanoyl}-1,2,3,4-tetrahydroisoquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.07917048
• LogD (pH = 7.4): 1.6939539
• Log P: 2.515963
• Molar Refractivity: 99.5297 cm^3
• Polarizability: 38.72273 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.48
• LOG S: -2.46
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 4