(3aR,7aS)-2-[1-(benzenesulfonyl)cyclopropanecarbonyl]-5-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindole

• ChemBase ID: 508692
• Molecular Formular: C19H23NO3S
• Molecular Mass: 345.45582
• Monoisotopic Mass: 345.1398646
• SMILES: C1(S(=O)(=O)c2ccccc2)(C(=O)N2C[C@H]3[C@@H](C2)CC=C(C3)C)CC1
• Canonical SMILES: CC1=CC[C@H]2[C@@H](C1)CN(C2)C(=O)C1(CC1)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C19H23NO3S/c1-14-7-8-15-12-20(13-16(15)11-14)18(21)19(9-10-19)24(22,23)17-5-3-2-4-6-17/h2-7,15-16H,8-13H2,1H3/t15-,16+/m1/s1
• InChIKey: ULWRSIGCMBILFJ-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,7aS)-2-[1-(benzenesulfonyl)cyclopropanecarbonyl]-5-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindole
• IUPAC Traditional name: (3aR,7aS)-2-[1-(benzenesulfonyl)cyclopropanecarbonyl]-5-methyl-1,3,3a,4,7,7a-hexahydroisoindole
• Synonyms: (3aR*,7aS*)-5-methyl-2-{[1-(phenylsulfonyl)cyclopropyl]carbonyl}-2,3,3a,4,7,7a-hexahydro-1H-isoindole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5248206
• LogD (pH = 7.4): 2.5248206
• Log P: 2.5248206
• Molar Refractivity: 94.0464 cm^3
• Polarizability: 37.18752 Å^3
• Polar Surface Area: 54.45 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.48
• LOG S: -3.84
• Polar Surface Area: 54.45 Å^2
• Rotatable Bonds: 3