(3aR,6aR)-2-(3-aminopropanoyl)-5-cyclopropanecarbonyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 498945
• Molecular Formular: C14H21N3O4
• Molecular Mass: 295.33424
• Monoisotopic Mass: 295.15320617
• SMILES: [C@]12([C@@H](CN(C1)C(=O)C1CC1)CN(C2)C(=O)CCN)C(=O)O
• Canonical SMILES: NCCC(=O)N1C[C@H]2[C@@](C1)(CN(C2)C(=O)C1CC1)C(=O)O
• InChI: InChI=1S/C14H21N3O4/c15-4-3-11(18)16-5-10-6-17(12(19)9-1-2-9)8-14(10,7-16)13(20)21/h9-10H,1-8,15H2,(H,20,21)/t10-,14-/m1/s1
• InChIKey: FZRQDVQBDKTMCR-QMTHXVAHSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.930554
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -4.27824
• LogD (pH = 7.4): -4.2763743
• Log P: -4.2719545
• Molar Refractivity: 73.6584 cm^3
• Polarizability: 28.896866 Å^3
• Polar Surface Area: 103.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.2
• LOG S: -1.64
• Polar Surface Area: 103.94 Å^2
• Rotatable Bonds: 4