(3aR,6aR)-2-acetyl-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 431701
• Molecular Formular: C18H22N2O5
• Molecular Mass: 346.37768
• Monoisotopic Mass: 346.15287181
• SMILES: [C@]12([C@@H](CN(C1)C(=O)C)CN(C2)Cc1cc2c(OCCO2)cc1)C(=O)O
• Canonical SMILES: CC(=O)N1C[C@@H]2[C@](C1)(CN(C2)Cc1ccc2c(c1)OCCO2)C(=O)O
• InChI: InChI=1S/C18H22N2O5/c1-12(21)20-9-14-8-19(10-18(14,11-20)17(22)23)7-13-2-3-15-16(6-13)25-5-4-24-15/h2-3,6,14H,4-5,7-11H2,1H3,(H,22,23)/t14-,18-/m1/s1
• InChIKey: BMLOUFYFJZQACG-RDTXWAMCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,6aR)-2-acetyl-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aR,6aR)-2-acetyl-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aR*,6aR*)-2-acetyl-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.86303
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.8191915
• LogD (pH = 7.4): -2.8329
• Log P: -2.8190331
• Molar Refractivity: 89.4989 cm^3
• Polarizability: 34.90155 Å^3
• Polar Surface Area: 79.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.26
• LOG S: -2.81
• Polar Surface Area: 79.31 Å^2
• Rotatable Bonds: 3