(3aS,6aS)-2-(2-hydroxyethyl)-5-{[4-(5-methylfuran-2-yl)phenyl]methyl}-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 471437
• Molecular Formular: C21H26N2O4
• Molecular Mass: 370.44214
• Monoisotopic Mass: 370.18925732
• SMILES: [C@]12([C@@H](CN(C1)Cc1ccc(c3oc(cc3)C)cc1)CN(C2)CCO)C(=O)O
• Canonical SMILES: OCCN1C[C@H]2[C@@](C1)(CN(C2)Cc1ccc(cc1)c1ccc(o1)C)C(=O)O
• InChI: InChI=1S/C21H26N2O4/c1-15-2-7-19(27-15)17-5-3-16(4-6-17)10-23-12-18-11-22(8-9-24)13-21(18,14-23)20(25)26/h2-7,18,24H,8-14H2,1H3,(H,25,26)/t18-,21-/m1/s1
• InChIKey: SJTNRSQOQROQFV-WIYYLYMNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aS)-2-(2-hydroxyethyl)-5-{[4-(5-methylfuran-2-yl)phenyl]methyl}-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aS,6aS)-2-(2-hydroxyethyl)-5-{[4-(5-methylfuran-2-yl)phenyl]methyl}-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aS*,6aS*)-2-(2-hydroxyethyl)-5-[4-(5-methyl-2-furyl)benzyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.8141346
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.5132718
• LogD (pH = 7.4): -1.8109705
• Log P: -1.3814235
• Molar Refractivity: 103.2394 cm^3
• Polarizability: 41.042023 Å^3
• Polar Surface Area: 77.15 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.94
• LOG S: -6.48
• Polar Surface Area: 77.15 Å^2
• Rotatable Bonds: 6