(3aR,6aR)-2-acetyl-5-(quinazolin-4-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 318422
• Molecular Formular: C17H18N4O3
• Molecular Mass: 326.34982
• Monoisotopic Mass: 326.13789046
• SMILES: [C@@]12([C@H](CN(c3c4c(ncn3)cccc4)C1)CN(C2)C(=O)C)C(=O)O
• Canonical SMILES: CC(=O)N1C[C@@H]2[C@](C1)(CN(C2)c1ncnc2c1cccc2)C(=O)O
• InChI: InChI=1S/C17H18N4O3/c1-11(22)20-6-12-7-21(9-17(12,8-20)16(23)24)15-13-4-2-3-5-14(13)18-10-19-15/h2-5,10,12H,6-9H2,1H3,(H,23,24)/t12-,17-/m0/s1
• InChIKey: ALWSOUSSWXCFCV-SJCJKPOMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,6aR)-2-acetyl-5-(quinazolin-4-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aR,6aR)-2-acetyl-5-(quinazolin-4-yl)-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aR*,6aR*)-2-acetyl-5-quinazolin-4-ylhexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8916705
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.95642245
• LogD (pH = 7.4): -2.5402555
• Log P: -0.46449244
• Molar Refractivity: 87.4834 cm^3
• Polarizability: 34.03414 Å^3
• Polar Surface Area: 86.63 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.23
• LOG S: -3.09
• Polar Surface Area: 86.63 Å^2
• Rotatable Bonds: 2