methyl 4-{[(3aR,7aS)-2,3,3a,4,7,7a-hexahydro-1H-isoindole-2-carbonyl]amino}-3-chlorobenzoate

• ChemBase ID: 762246
• Molecular Formular: C17H19ClN2O3
• Molecular Mass: 334.79736
• Monoisotopic Mass: 334.10842016
• SMILES: N1(C(=O)Nc2c(cc(C(=O)OC)cc2)Cl)C[C@H]2[C@@H](C1)CC=CC2
• Canonical SMILES: COC(=O)c1ccc(c(c1)Cl)NC(=O)N1C[C@@H]2[C@H](C1)CC=CC2
• InChI: InChI=1S/C17H19ClN2O3/c1-23-16(21)11-6-7-15(14(18)8-11)19-17(22)20-9-12-4-2-3-5-13(12)10-20/h2-3,6-8,12-13H,4-5,9-10H2,1H3,(H,19,22)/t12-,13+
• InChIKey: RSQFUSOUTWQFNV-BETUJISGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-{[(3aR,7aS)-2,3,3a,4,7,7a-hexahydro-1H-isoindole-2-carbonyl]amino}-3-chlorobenzoate
• IUPAC Traditional name: methyl 4-[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindole-2-carbonylamino]-3-chlorobenzoate
• Synonyms: methyl 3-chloro-4-{[(3aR*,7aS*)-1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-ylcarbonyl]amino}benzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.685968
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.131517
• LogD (pH = 7.4): 3.131496
• Log P: 3.1315174
• Molar Refractivity: 91.2218 cm^3
• Polarizability: 33.87594 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.94
• LOG S: -4.15
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 3