(3aR,6aR)-2-(2-hydroxyethyl)-5-[(propan-2-yl)carbamoyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 598648
• Molecular Formular: C13H23N3O4
• Molecular Mass: 285.33942
• Monoisotopic Mass: 285.16885623
• SMILES: [C@]12([C@@H](CN(C(=O)NC(C)C)C1)CN(C2)CCO)C(=O)O
• Canonical SMILES: OCCN1C[C@H]2[C@@](C1)(CN(C2)C(=O)NC(C)C)C(=O)O
• InChI: InChI=1S/C13H23N3O4/c1-9(2)14-12(20)16-6-10-5-15(3-4-17)7-13(10,8-16)11(18)19/h9-10,17H,3-8H2,1-2H3,(H,14,20)(H,18,19)/t10-,13-/m1/s1
• InChIKey: DEMWJULEOAZZGB-ZWNOBZJWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,6aR)-2-(2-hydroxyethyl)-5-[(propan-2-yl)carbamoyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aR,6aR)-2-(2-hydroxyethyl)-5-(isopropylcarbamoyl)-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aR*,6aR*)-2-(2-hydroxyethyl)-5-[(isopropylamino)carbonyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.4408448
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -4.0849366
• LogD (pH = 7.4): -4.087521
• Log P: -4.082955
• Molar Refractivity: 72.962 cm^3
• Polarizability: 28.318295 Å^3
• Polar Surface Area: 93.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.29
• LOG S: -2.84
• Polar Surface Area: 93.11 Å^2
• Rotatable Bonds: 4