(3aR,7aS)-2-[3-(morpholine-4-carbonyl)benzenesulfonyl]-2,3,3a,4,7,7a-hexahydro-1H-isoindole

• ChemBase ID: 549443
• Molecular Formular: C19H24N2O4S
• Molecular Mass: 376.46986
• Monoisotopic Mass: 376.14567826
• SMILES: S(=O)(=O)(N1C[C@H]2[C@@H](C1)CC=CC2)c1cc(C(=O)N2CCOCC2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)N1C[C@@H]2[C@H](C1)CC=CC2)N1CCOCC1
• InChI: InChI=1S/C19H24N2O4S/c22-19(20-8-10-25-11-9-20)15-6-3-7-18(12-15)26(23,24)21-13-16-4-1-2-5-17(16)14-21/h1-3,6-7,12,16-17H,4-5,8-11,13-14H2/t16-,17+
• InChIKey: RDPGFOLLLZMHOS-CALCHBBNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,7aS)-2-[3-(morpholine-4-carbonyl)benzenesulfonyl]-2,3,3a,4,7,7a-hexahydro-1H-isoindole
• IUPAC Traditional name: (3aR,7aS)-2-[3-(morpholine-4-carbonyl)benzenesulfonyl]-1,3,3a,4,7,7a-hexahydroisoindole
• Synonyms: (3aR*,7aS*)-2-{[3-(morpholin-4-ylcarbonyl)phenyl]sulfonyl}-2,3,3a,4,7,7a-hexahydro-1H-isoindole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.3053535
• LogD (pH = 7.4): 1.3053535
• Log P: 1.3053535
• Molar Refractivity: 100.9562 cm^3
• Polarizability: 38.83023 Å^3
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.19
• LOG S: -2.96
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 2