(3aS,6aS)-2-methyl-5-[2-(4H-1,2,4-triazol-4-yl)ethyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 765358
• Molecular Formular: C12H19N5O2
• Molecular Mass: 265.31156
• Monoisotopic Mass: 265.15387487
• SMILES: [C@@]12([C@H](CN(C1)CCn1cnnc1)CN(C2)C)C(=O)O
• Canonical SMILES: CN1C[C@@H]2[C@](C1)(CN(C2)CCn1cnnc1)C(=O)O
• InChI: InChI=1S/C12H19N5O2/c1-15-4-10-5-16(2-3-17-8-13-14-9-17)7-12(10,6-15)11(18)19/h8-10H,2-7H2,1H3,(H,18,19)/t10-,12-/m0/s1
• InChIKey: LAKGYNMTHGBJJE-JQWIXIFHSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.6010911
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -6.4634705
• LogD (pH = 7.4): -4.775426
• Log P: -4.376604
• Molar Refractivity: 71.8144 cm^3
• Polarizability: 26.762413 Å^3
• Polar Surface Area: 74.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.57
• LOG S: -2.72
• Polar Surface Area: 74.49 Å^2
• Rotatable Bonds: 4