(3aS,6aS)-2-[3-(2H-1,3-benzodioxol-5-yl)propanoyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 704515
• Molecular Formular: C17H20N2O5
• Molecular Mass: 332.3511
• Monoisotopic Mass: 332.13722175
• SMILES: [C@]12(CN(C(=O)CCc3cc4c(OCO4)cc3)C[C@@H]1CNC2)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]2[C@@](C1)(CNC2)C(=O)O)CCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C17H20N2O5/c20-15(4-2-11-1-3-13-14(5-11)24-10-23-13)19-7-12-6-18-8-17(12,9-19)16(21)22/h1,3,5,12,18H,2,4,6-10H2,(H,21,22)/t12-,17-/m0/s1
• InChIKey: YNYUIDFJKQJNBW-SJCJKPOMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aS)-2-[3-(2H-1,3-benzodioxol-5-yl)propanoyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aS,6aS)-2-[3-(2H-1,3-benzodioxol-5-yl)propanoyl]-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aS*,6aS*)-2-[3-(1,3-benzodioxol-5-yl)propanoyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.125525
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.2799785
• LogD (pH = 7.4): -2.2785552
• Log P: -2.2785375
• Molar Refractivity: 83.724 cm^3
• Polarizability: 33.070908 Å^3
• Polar Surface Area: 88.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.86
• LOG S: -2.2
• Polar Surface Area: 88.1 Å^2
• Rotatable Bonds: 4