(3aR,6aR)-2-cyclopropanecarbonyl-5-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 606394
• Molecular Formular: C17H21N3O5
• Molecular Mass: 347.36574
• Monoisotopic Mass: 347.14812079
• SMILES: [C@]12([C@@H](CN(C1)C(=O)C1CC1)CN(C2)C(=O)Cc1onc(c1)C)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]2[C@@](C1)(CN(C2)C(=O)C1CC1)C(=O)O)Cc1onc(c1)C
• InChI: InChI=1S/C17H21N3O5/c1-10-4-13(25-18-10)5-14(21)19-6-12-7-20(15(22)11-2-3-11)9-17(12,8-19)16(23)24/h4,11-12H,2-3,5-9H2,1H3,(H,23,24)/t12-,17-/m1/s1
• InChIKey: HKPZAHRVHSGDHD-SJKOYZFVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,6aR)-2-cyclopropanecarbonyl-5-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aR,6aR)-2-cyclopropanecarbonyl-5-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aR*,6aR*)-2-(cyclopropylcarbonyl)-5-[(3-methylisoxazol-5-yl)acetyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.1546082
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.4310367
• LogD (pH = 7.4): -4.133063
• Log P: -1.069122
• Molar Refractivity: 86.2322 cm^3
• Polarizability: 32.933067 Å^3
• Polar Surface Area: 103.95 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.59
• LOG S: -2.54
• Polar Surface Area: 103.95 Å^2
• Rotatable Bonds: 4