(3aS,6aS)-2-[5-(3-hydroxy-3-methylbut-1-yn-1-yl)furan-2-carbonyl]-5-methyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 615278
• Molecular Formular: C18H22N2O5
• Molecular Mass: 346.37768
• Monoisotopic Mass: 346.15287181
• SMILES: [C@@]12([C@H](CN(C(=O)c3oc(C#CC(O)(C)C)cc3)C1)CN(C2)C)C(=O)O
• Canonical SMILES: CN1C[C@@H]2[C@](C1)(CN(C2)C(=O)c1ccc(o1)C#CC(O)(C)C)C(=O)O
• InChI: InChI=1S/C18H22N2O5/c1-17(2,24)7-6-13-4-5-14(25-13)15(21)20-9-12-8-19(3)10-18(12,11-20)16(22)23/h4-5,12,24H,8-11H2,1-3H3,(H,22,23)/t12-,18-/m0/s1
• InChIKey: ADOQXUSVEXWJCF-SGTLLEGYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aS)-2-[5-(3-hydroxy-3-methylbut-1-yn-1-yl)furan-2-carbonyl]-5-methyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aS,6aS)-2-[5-(3-hydroxy-3-methylbut-1-yn-1-yl)furan-2-carbonyl]-5-methyl-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aS*,6aS*)-2-[5-(3-hydroxy-3-methylbut-1-yn-1-yl)-2-furoyl]-5-methylhexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.9716976
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.8194852
• LogD (pH = 7.4): -2.8231268
• Log P: -2.8188865
• Molar Refractivity: 88.3726 cm^3
• Polarizability: 34.169838 Å^3
• Polar Surface Area: 94.22 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: -1.73
• LOG S: -1.56
• Polar Surface Area: 94.22 Å^2
• Rotatable Bonds: 4