(3aR,7aS)-2-[3-(pyrrolidine-1-sulfonyl)thiophene-2-carbonyl]-2,3,3a,4,7,7a-hexahydro-1H-isoindole

• ChemBase ID: 640405
• Molecular Formular: C17H22N2O3S2
• Molecular Mass: 366.49818
• Monoisotopic Mass: 366.10718457
• SMILES: S(=O)(=O)(c1c(C(=O)N2C[C@@H]3[C@H](C2)CC=CC3)scc1)N1CCCC1
• Canonical SMILES: O=C(c1sccc1S(=O)(=O)N1CCCC1)N1C[C@@H]2[C@H](C1)CC=CC2
• InChI: InChI=1S/C17H22N2O3S2/c20-17(18-11-13-5-1-2-6-14(13)12-18)16-15(7-10-23-16)24(21,22)19-8-3-4-9-19/h1-2,7,10,13-14H,3-6,8-9,11-12H2/t13-,14+
• InChIKey: RLMRKSFPEGCJTD-OKILXGFUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,7aS)-2-[3-(pyrrolidine-1-sulfonyl)thiophene-2-carbonyl]-2,3,3a,4,7,7a-hexahydro-1H-isoindole
• IUPAC Traditional name: (3aR,7aS)-2-[3-(pyrrolidine-1-sulfonyl)thiophene-2-carbonyl]-1,3,3a,4,7,7a-hexahydroisoindole
• Synonyms: (3aR*,7aS*)-2-{[3-(1-pyrrolidinylsulfonyl)-2-thienyl]carbonyl}-2,3,3a,4,7,7a-hexahydro-1H-isoindole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8425329
• LogD (pH = 7.4): 1.8425329
• Log P: 1.8425329
• Molar Refractivity: 96.3126 cm^3
• Polarizability: 36.85988 Å^3
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.03
• LOG S: -3.61
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 2