1-{2-[(3aR,7aS)-2,3,3a,4,7,7a-hexahydro-1H-isoindol-2-yl]-2-oxoethyl}-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase ID: 836202
• Molecular Formular: C17H19N3O2
• Molecular Mass: 297.35166
• Monoisotopic Mass: 297.14772686
• SMILES: n1(c(=O)[nH]c2c1cccc2)CC(=O)N1C[C@@H]2[C@H](C1)CC=CC2
• Canonical SMILES: O=C(N1C[C@@H]2[C@H](C1)CC=CC2)Cn1c(=O)[nH]c2c1cccc2
• InChI: InChI=1S/C17H19N3O2/c21-16(19-9-12-5-1-2-6-13(12)10-19)11-20-15-8-4-3-7-14(15)18-17(20)22/h1-4,7-8,12-13H,5-6,9-11H2,(H,18,22)/t12-,13+
• InChIKey: OIEVGKIPETWWIR-BETUJISGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[(3aR,7aS)-2,3,3a,4,7,7a-hexahydro-1H-isoindol-2-yl]-2-oxoethyl}-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC Traditional name: 1-{2-[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-2-oxoethyl}-3H-1,3-benzodiazol-2-one
• Synonyms: 1-{2-[(3aR*,7aS*)-1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-yl]-2-oxoethyl}-1,3-dihydro-2H-benzimidazol-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.872986
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5080345
• LogD (pH = 7.4): 1.508033
• Log P: 1.5080345
• Molar Refractivity: 85.8115 cm^3
• Polarizability: 31.689537 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.21
• LOG S: -3.26
• Polar Surface Area: 58.1 Å^2
• Rotatable Bonds: 2