(3aR,7aS)-N-(1,3,6-trimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)-2,3,3a,4,7,7a-hexahydro-1H-isoindole-2-carboxamide

• ChemBase ID: 342390
• Molecular Formular: C19H24N4O2
• Molecular Mass: 340.41946
• Monoisotopic Mass: 340.18992603
• SMILES: c1(=O)n(c2c(n1C)cc(c(c2)NC(=O)N1C[C@H]2[C@@H](C1)CC=CC2)C)C
• Canonical SMILES: O=C(N1C[C@@H]2[C@H](C1)CC=CC2)Nc1cc2n(C)c(=O)n(c2cc1C)C
• InChI: InChI=1S/C19H24N4O2/c1-12-8-16-17(22(3)19(25)21(16)2)9-15(12)20-18(24)23-10-13-6-4-5-7-14(13)11-23/h4-5,8-9,13-14H,6-7,10-11H2,1-3H3,(H,20,24)/t13-,14+
• InChIKey: KXPXXRXODUBSPK-OKILXGFUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,7aS)-N-(1,3,6-trimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)-2,3,3a,4,7,7a-hexahydro-1H-isoindole-2-carboxamide
• IUPAC Traditional name: (3aR,7aS)-N-(1,3,6-trimethyl-2-oxo-1,3-benzodiazol-5-yl)-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide
• Synonyms: (3aR*,7aS*)-N-(1,3,6-trimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)-1,3,3a,4,7,7a-hexahydro-2H-isoindole-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.396226
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2995794
• LogD (pH = 7.4): 2.299579
• Log P: 2.2995794
• Molar Refractivity: 99.6015 cm^3
• Polarizability: 36.420006 Å^3
• Polar Surface Area: 55.89 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: 2.66
• LOG S: -3.95
• Polar Surface Area: 59.27 Å^2
• Rotatable Bonds: 1