(3aS,6aS)-5-(3-chloropyridin-2-yl)-2-(cyclopropylmethyl)-1-oxo-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 624218
• Molecular Formular: C16H18ClN3O3
• Molecular Mass: 335.78542
• Monoisotopic Mass: 335.10366913
• SMILES: [C@]12([C@H](C(=O)N(C2)CC2CC2)CN(C1)c1ncccc1Cl)C(=O)O
• Canonical SMILES: O=C1N(CC2CC2)C[C@@]2([C@H]1CN(C2)c1ncccc1Cl)C(=O)O
• InChI: InChI=1S/C16H18ClN3O3/c17-12-2-1-5-18-13(12)19-7-11-14(21)20(6-10-3-4-10)9-16(11,8-19)15(22)23/h1-2,5,10-11H,3-4,6-9H2,(H,22,23)/t11-,16-/m0/s1
• InChIKey: IUDYPDHQEFHBEF-ZBEGNZNMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aS)-5-(3-chloropyridin-2-yl)-2-(cyclopropylmethyl)-1-oxo-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aS,6aS)-5-(3-chloropyridin-2-yl)-2-(cyclopropylmethyl)-1-oxo-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aS*,6aS*)-5-(3-chloropyridin-2-yl)-2-(cyclopropylmethyl)-1-oxohexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8574255
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.15163532
• LogD (pH = 7.4): -1.7312918
• Log P: 0.42149183
• Molar Refractivity: 84.7328 cm^3
• Polarizability: 32.358784 Å^3
• Polar Surface Area: 73.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.86
• LOG S: -3.24
• Polar Surface Area: 73.74 Å^2
• Rotatable Bonds: 4