(3aS,6aS)-5-{[1-(2-hydroxyethyl)-3-methyl-1H-pyrazol-4-yl]methyl}-1-oxo-2-(prop-2-en-1-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 761586
• Molecular Formular: C17H24N4O4
• Molecular Mass: 348.39686
• Monoisotopic Mass: 348.17975527
• SMILES: [C@@]12([C@H](C(=O)N(C1)CC=C)CN(C2)Cc1c(nn(c1)CCO)C)C(=O)O
• Canonical SMILES: OCCn1nc(c(c1)CN1C[C@@H]2[C@](C1)(CN(C2=O)CC=C)C(=O)O)C
• InChI: InChI=1S/C17H24N4O4/c1-3-4-20-11-17(16(24)25)10-19(9-14(17)15(20)23)7-13-8-21(5-6-22)18-12(13)2/h3,8,14,22H,1,4-7,9-11H2,2H3,(H,24,25)/t14-,17-/m0/s1
• InChIKey: XONLJGYDEKDTKP-YOEHRIQHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aS)-5-{[1-(2-hydroxyethyl)-3-methyl-1H-pyrazol-4-yl]methyl}-1-oxo-2-(prop-2-en-1-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aS,6aS)-5-{[1-(2-hydroxyethyl)-3-methylpyrazol-4-yl]methyl}-1-oxo-2-(prop-2-en-1-yl)-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aS*,6aS*)-2-allyl-5-{[1-(2-hydroxyethyl)-3-methyl-1H-pyrazol-4-yl]methyl}-1-oxohexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1622326
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.6192384
• LogD (pH = 7.4): -3.6248424
• Log P: -3.6182895
• Molar Refractivity: 102.8934 cm^3
• Polarizability: 34.999405 Å^3
• Polar Surface Area: 98.9 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.12
• LOG S: -2.95
• Polar Surface Area: 98.9 Å^2
• Rotatable Bonds: 7