4-{2-[(3aR,6aS)-octahydropyrrolo[3,4-c]pyrrol-2-yl]-2-oxoethyl}-1-methyl-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine-2,5-dione

• ChemBase ID: 367408
• Molecular Formular: C18H22N4O3
• Molecular Mass: 342.39228
• Monoisotopic Mass: 342.16919058
• SMILES: N1(C(=O)c2c(N(C(=O)C1)C)cccc2)CC(=O)N1C[C@H]2[C@@H](C1)CNC2
• Canonical SMILES: O=C(N1C[C@@H]2[C@H](C1)CNC2)CN1CC(=O)N(c2c(C1=O)cccc2)C
• InChI: InChI=1S/C18H22N4O3/c1-20-15-5-3-2-4-14(15)18(25)22(10-16(20)23)11-17(24)21-8-12-6-19-7-13(12)9-21/h2-5,12-13,19H,6-11H2,1H3/t12-,13+
• InChIKey: QYLNRMDSONCLHS-BETUJISGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{2-[(3aR,6aS)-octahydropyrrolo[3,4-c]pyrrol-2-yl]-2-oxoethyl}-1-methyl-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine-2,5-dione
• IUPAC Traditional name: 4-{2-[(3aR,6aS)-hexahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]-2-oxoethyl}-1-methyl-3H-1,4-benzodiazepine-2,5-dione
• Synonyms: 4-{2-[(3aR*,6aS*)-hexahydropyrrolo[3,4-c]pyrrol-2(1H)-yl]-2-oxoethyl}-1-methyl-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.438936
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -4.8578835
• LogD (pH = 7.4): -4.74622
• Log P: -1.6174885
• Molar Refractivity: 92.3646 cm^3
• Polarizability: 35.201244 Å^3
• Polar Surface Area: 72.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -1.19
• LOG S: -1.99
• Polar Surface Area: 72.96 Å^2
• Rotatable Bonds: 2