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

• ChemBase ID: 647373
• Molecular Formular: C20H29N3O4
• Molecular Mass: 375.46196
• Monoisotopic Mass: 375.21580642
• SMILES: [C@@]12([C@H](CN(C(=O)N(C)C)C1)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)N(C)C
• InChI: InChI=1S/C20H29N3O4/c1-14-6-5-7-17(15(14)2)27-9-8-22-10-16-11-23(19(26)21(3)4)13-20(16,12-22)18(24)25/h5-7,16H,8-13H2,1-4H3,(H,24,25)/t16-,20-/m0/s1
• InChIKey: ZJLSSBBNNIPRIN-JXFKEZNVSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1780064
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.273042
• LogD (pH = 7.4): -1.2774019
• Log P: -1.2720392
• Molar Refractivity: 103.0336 cm^3
• Polarizability: 39.585587 Å^3
• Polar Surface Area: 73.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.8
• LOG S: -4.33
• Polar Surface Area: 73.32 Å^2
• Rotatable Bonds: 5