(3aR,6aR)-2-[(5-chlorofuran-2-yl)methyl]-5-(2-hydroxyethyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 573746
• Molecular Formular: C14H19ClN2O4
• Molecular Mass: 314.76466
• Monoisotopic Mass: 314.10333478
• SMILES: [C@]12([C@@H](CN(C1)Cc1oc(cc1)Cl)CN(C2)CCO)C(=O)O
• Canonical SMILES: OCCN1C[C@H]2[C@@](C1)(CN(C2)Cc1ccc(o1)Cl)C(=O)O
• InChI: InChI=1S/C14H19ClN2O4/c15-12-2-1-11(21-12)7-17-6-10-5-16(3-4-18)8-14(10,9-17)13(19)20/h1-2,10,18H,3-9H2,(H,19,20)/t10-,14-/m1/s1
• InChIKey: KJPCWTGKHMIETE-QMTHXVAHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,6aR)-2-[(5-chlorofuran-2-yl)methyl]-5-(2-hydroxyethyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aR,6aR)-2-[(5-chlorofuran-2-yl)methyl]-5-(2-hydroxyethyl)-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aR*,6aR*)-2-[(5-chloro-2-furyl)methyl]-5-(2-hydroxyethyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.738143
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -4.0682106
• LogD (pH = 7.4): -2.9454274
• Log P: -2.8952813
• Molar Refractivity: 77.7594 cm^3
• Polarizability: 30.396431 Å^3
• Polar Surface Area: 77.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.32
• LOG S: -4.69
• Polar Surface Area: 77.15 Å^2
• Rotatable Bonds: 5