(3aS,6aS)-2-cyclobutanecarbonyl-5-[2-(2,3-dimethylphenoxy)ethyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 846020
• Molecular Formular: C22H30N2O4
• Molecular Mass: 386.4846
• Monoisotopic Mass: 386.22055745
• SMILES: [C@@]12([C@H](CN(C1)C(=O)C1CCC1)CN(C2)CCOc1c(c(ccc1)C)C)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]2[C@@](C1)(CN(C2)CCOc1cccc(c1C)C)C(=O)O)C1CCC1
• InChI: InChI=1S/C22H30N2O4/c1-15-5-3-8-19(16(15)2)28-10-9-23-11-18-12-24(20(25)17-6-4-7-17)14-22(18,13-23)21(26)27/h3,5,8,17-18H,4,6-7,9-14H2,1-2H3,(H,26,27)/t18-,22-/m0/s1
• InChIKey: SIRGTJPVWBBVHD-AVRDEDQJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aS)-2-cyclobutanecarbonyl-5-[2-(2,3-dimethylphenoxy)ethyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aS,6aS)-2-cyclobutanecarbonyl-5-[2-(2,3-dimethylphenoxy)ethyl]-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aS*,6aS*)-2-(cyclobutylcarbonyl)-5-[2-(2,3-dimethylphenoxy)ethyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1782122
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.16252321
• LogD (pH = 7.4): -0.16661017
• Log P: -0.16151232
• Molar Refractivity: 106.5637 cm^3
• Polarizability: 41.390556 Å^3
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.27
• LOG S: -4.81
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 6