(3aR,7aS)-N-(1-methyl-1H-indazol-5-yl)-2,3,3a,4,7,7a-hexahydro-1H-isoindole-2-carboxamide

• ChemBase ID: 474903
• Molecular Formular: C17H20N4O
• Molecular Mass: 296.3669
• Monoisotopic Mass: 296.16371128
• SMILES: N1(C(=O)Nc2cc3c(n(nc3)C)cc2)C[C@H]2[C@@H](C1)CC=CC2
• Canonical SMILES: O=C(N1C[C@@H]2[C@H](C1)CC=CC2)Nc1ccc2c(c1)cnn2C
• InChI: InChI=1S/C17H20N4O/c1-20-16-7-6-15(8-14(16)9-18-20)19-17(22)21-10-12-4-2-3-5-13(12)11-21/h2-3,6-9,12-13H,4-5,10-11H2,1H3,(H,19,22)/t12-,13+
• InChIKey: MHOJUMMTFOEHPL-BETUJISGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,7aS)-N-(1-methyl-1H-indazol-5-yl)-2,3,3a,4,7,7a-hexahydro-1H-isoindole-2-carboxamide
• IUPAC Traditional name: (3aR,7aS)-N-(1-methylindazol-5-yl)-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide
• Synonyms: (3aR*,7aS*)-N-(1-methyl-1H-indazol-5-yl)-1,3,3a,4,7,7a-hexahydro-2H-isoindole-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.151311
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9707179
• LogD (pH = 7.4): 1.9707327
• Log P: 1.9707336
• Molar Refractivity: 99.6228 cm^3
• Polarizability: 33.61012 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.33
• LOG S: -3.35
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 1