(3aR,7aS)-N-[4-chloro-3-(methylcarbamoyl)phenyl]-2,3,3a,4,7,7a-hexahydro-1H-isoindole-2-carboxamide

• ChemBase ID: 496953
• Molecular Formular: C17H20ClN3O2
• Molecular Mass: 333.8126
• Monoisotopic Mass: 333.12440458
• SMILES: N1(C(=O)Nc2cc(C(=O)NC)c(cc2)Cl)C[C@H]2[C@@H](C1)CC=CC2
• Canonical SMILES: CNC(=O)c1cc(ccc1Cl)NC(=O)N1C[C@@H]2[C@H](C1)CC=CC2
• InChI: InChI=1S/C17H20ClN3O2/c1-19-16(22)14-8-13(6-7-15(14)18)20-17(23)21-9-11-4-2-3-5-12(11)10-21/h2-3,6-8,11-12H,4-5,9-10H2,1H3,(H,19,22)(H,20,23)/t11-,12+
• InChIKey: WJRUYXATEQNELD-TXEJJXNPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,7aS)-N-[4-chloro-3-(methylcarbamoyl)phenyl]-2,3,3a,4,7,7a-hexahydro-1H-isoindole-2-carboxamide
• IUPAC Traditional name: (3aR,7aS)-N-[4-chloro-3-(methylcarbamoyl)phenyl]-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide
• Synonyms: (3aR*,7aS*)-N-{4-chloro-3-[(methylamino)carbonyl]phenyl}-1,3,3a,4,7,7a-hexahydro-2H-isoindole-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.841637
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.2023566
• LogD (pH = 7.4): 2.2023551
• Log P: 2.2023568
• Molar Refractivity: 93.1716 cm^3
• Polarizability: 34.12096 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.09
• LOG S: -3.42
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 2