4-({4-[(3aR,7aS)-2,3,3a,4,7,7a-hexahydro-1H-isoindole-2-carbonyl]phenyl}methyl)-1λ6-thiomorpholine-1,1-dione

• ChemBase ID: 533725
• Molecular Formular: C20H26N2O3S
• Molecular Mass: 374.49704
• Monoisotopic Mass: 374.1664137
• SMILES: S1(=O)(=O)CCN(CC1)Cc1ccc(C(=O)N2C[C@H]3[C@@H](C2)CC=CC3)cc1
• Canonical SMILES: O=C(c1ccc(cc1)CN1CCS(=O)(=O)CC1)N1C[C@@H]2[C@H](C1)CC=CC2
• InChI: InChI=1S/C20H26N2O3S/c23-20(22-14-18-3-1-2-4-19(18)15-22)17-7-5-16(6-8-17)13-21-9-11-26(24,25)12-10-21/h1-2,5-8,18-19H,3-4,9-15H2/t18-,19+
• InChIKey: SXZDCMUJMBSIPV-KDURUIRLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({4-[(3aR,7aS)-2,3,3a,4,7,7a-hexahydro-1H-isoindole-2-carbonyl]phenyl}methyl)-1λ^6-thiomorpholine-1,1-dione
• IUPAC Traditional name: 4-({4-[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindole-2-carbonyl]phenyl}methyl)-1λ^6-thiomorpholine-1,1-dione
• Synonyms: (3aR*,7aS*)-2-{4-[(1,1-dioxido-4-thiomorpholinyl)methyl]benzoyl}-2,3,3a,4,7,7a-hexahydro-1H-isoindole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.0708572
• LogD (pH = 7.4): 1.0722075
• Log P: 1.0722247
• Molar Refractivity: 104.0749 cm^3
• Polarizability: 40.372066 Å^3
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.43
• LOG S: -2.3
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 3