2-[(1-ethylpyrrolidin-2-yl)methyl]-6-(thiomorpholine-4-carbonyl)-2,3-dihydro-1H-isoindol-1-one

• ChemBase ID: 576918
• Molecular Formular: C20H27N3O2S
• Molecular Mass: 373.51228
• Monoisotopic Mass: 373.18239812
• SMILES: N1(C(=O)c2cc(C(=O)N3CCSCC3)ccc2C1)CC1N(CCC1)CC
• Canonical SMILES: CCN1CCCC1CN1Cc2c(C1=O)cc(cc2)C(=O)N1CCSCC1
• InChI: InChI=1S/C20H27N3O2S/c1-2-21-7-3-4-17(21)14-23-13-16-6-5-15(12-18(16)20(23)25)19(24)22-8-10-26-11-9-22/h5-6,12,17H,2-4,7-11,13-14H2,1H3
• InChIKey: QLEYLIBNPWCMQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1-ethylpyrrolidin-2-yl)methyl]-6-(thiomorpholine-4-carbonyl)-2,3-dihydro-1H-isoindol-1-one
• IUPAC Traditional name: 2-[(1-ethylpyrrolidin-2-yl)methyl]-6-(thiomorpholine-4-carbonyl)-3H-isoindol-1-one
• Synonyms: 2-[(1-ethylpyrrolidin-2-yl)methyl]-6-(thiomorpholin-4-ylcarbonyl)isoindolin-1-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.995532
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.4638754
• LogD (pH = 7.4): 0.2565376
• Log P: 1.5226338
• Molar Refractivity: 107.6952 cm^3
• Polarizability: 40.49004 Å^3
• Polar Surface Area: 43.86 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: 0.04
• LOG S: -3.27
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 4