1-(2,3-dihydro-1H-isoindol-2-yl)-2-[4-(pyrrolidine-1-sulfonyl)morpholin-3-yl]ethan-1-one

• ChemBase ID: 586101
• Molecular Formular: C18H25N3O4S
• Molecular Mass: 379.4738
• Monoisotopic Mass: 379.1565773
• SMILES: S(=O)(=O)(N1C(CC(=O)N2Cc3c(C2)cccc3)COCC1)N1CCCC1
• Canonical SMILES: O=C(N1Cc2c(C1)cccc2)CC1COCCN1S(=O)(=O)N1CCCC1
• InChI: InChI=1S/C18H25N3O4S/c22-18(19-12-15-5-1-2-6-16(15)13-19)11-17-14-25-10-9-21(17)26(23,24)20-7-3-4-8-20/h1-2,5-6,17H,3-4,7-14H2
• InChIKey: BGVFVSHWHNYJKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,3-dihydro-1H-isoindol-2-yl)-2-[4-(pyrrolidine-1-sulfonyl)morpholin-3-yl]ethan-1-one
• IUPAC Traditional name: 1-(1,3-dihydroisoindol-2-yl)-2-[4-(pyrrolidine-1-sulfonyl)morpholin-3-yl]ethanone
• Synonyms: 2-{[4-(1-pyrrolidinylsulfonyl)-3-morpholinyl]acetyl}isoindoline

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -2.69
• Polar Surface Area: 70.16 Å^2
• Rotatable Bonds: 2
• H Acceptors: 4
• H Donor: 0
• Log P: -0.69

JChem

• Molar Refractivity: 98.2809 cm^3
• Polarizability: 39.014854 Å^3
• Polar Surface Area: 70.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.018430429
• LogD (pH = 7.4): -0.0184296
• Log P: -0.018429589