(3aS,6aS)-1-oxo-2-(prop-2-en-1-yl)-5-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 858482
• Molecular Formular: C16H17N5O3
• Molecular Mass: 327.33788
• Monoisotopic Mass: 327.13313943
• SMILES: [C@]12([C@H](C(=O)N(C2)CC=C)CN(c2c3c(ncn2)[nH]cc3)C1)C(=O)O
• Canonical SMILES: C=CCN1C[C@@]2([C@H](C1=O)CN(C2)c1ncnc2c1cc[nH]2)C(=O)O
• InChI: InChI=1S/C16H17N5O3/c1-2-5-20-7-16(15(23)24)8-21(6-11(16)14(20)22)13-10-3-4-17-12(10)18-9-19-13/h2-4,9,11H,1,5-8H2,(H,23,24)(H,17,18,19)/t11-,16+/m0/s1
• InChIKey: YNTWUMMWKZSTRQ-MEDUHNTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aS)-1-oxo-2-(prop-2-en-1-yl)-5-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aS,6aS)-1-oxo-2-(prop-2-en-1-yl)-5-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aS*,6aS*)-2-allyl-1-oxo-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0359597
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.6157445
• LogD (pH = 7.4): -2.02306
• Log P: -1.6396338
• Molar Refractivity: 87.009 cm^3
• Polarizability: 32.713333 Å^3
• Polar Surface Area: 102.42 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: 0.35
• LOG S: -3.2
• Polar Surface Area: 102.42 Å^2
• Rotatable Bonds: 4