propan-2-yl 3-{[(3aR,6aS)-octahydropyrrolo[3,4-c]pyrrole-2-carbonyl]amino}-4-chlorobenzoate

• ChemBase ID: 860820
• Molecular Formular: C17H22ClN3O3
• Molecular Mass: 351.82788
• Monoisotopic Mass: 351.13496926
• SMILES: N1(C(=O)Nc2cc(C(=O)OC(C)C)ccc2Cl)C[C@@H]2[C@H](C1)CNC2
• Canonical SMILES: CC(OC(=O)c1ccc(c(c1)NC(=O)N1C[C@@H]2[C@H](C1)CNC2)Cl)C
• InChI: InChI=1S/C17H22ClN3O3/c1-10(2)24-16(22)11-3-4-14(18)15(5-11)20-17(23)21-8-12-6-19-7-13(12)9-21/h3-5,10,12-13,19H,6-9H2,1-2H3,(H,20,23)/t12-,13+
• InChIKey: CQLNONQYLFXHMV-BETUJISGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propan-2-yl 3-{[(3aR,6aS)-octahydropyrrolo[3,4-c]pyrrole-2-carbonyl]amino}-4-chlorobenzoate
• IUPAC Traditional name: isopropyl 3-[(3aR,6aS)-hexahydro-1H-pyrrolo[3,4-c]pyrrole-2-carbonylamino]-4-chlorobenzoate
• Synonyms: isopropyl 4-chloro-3-{[(3aR*,6aS*)-hexahydropyrrolo[3,4-c]pyrrol-2(1H)-ylcarbonyl]amino}benzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.961604
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.344941
• LogD (pH = 7.4): -1.2325993
• Log P: 1.5037102
• Molar Refractivity: 93.7034 cm^3
• Polarizability: 35.65554 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.16
• LOG S: -3.61
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 4