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

• ChemBase ID: 494934
• Molecular Formular: C17H19N5O3
• Molecular Mass: 341.36446
• Monoisotopic Mass: 341.14878949
• SMILES: [C@]12([C@H](C(=O)N(C2)CC2CC2)CN(c2c3c(ncn2)[nH]cc3)C1)C(=O)O
• Canonical SMILES: O=C1N(CC2CC2)C[C@@]2([C@H]1CN(C2)c1ncnc2c1cc[nH]2)C(=O)O
• InChI: InChI=1S/C17H19N5O3/c23-15-12-6-21(14-11-3-4-18-13(11)19-9-20-14)7-17(12,16(24)25)8-22(15)5-10-1-2-10/h3-4,9-10,12H,1-2,5-8H2,(H,24,25)(H,18,19,20)/t12-,17-/m0/s1
• InChIKey: ULIMPILGHMRTJR-SJCJKPOMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aS)-2-(cyclopropylmethyl)-1-oxo-5-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aS,6aS)-2-(cyclopropylmethyl)-1-oxo-5-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aS*,6aS*)-2-(cyclopropylmethyl)-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: 4.0312686
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.5669881
• LogD (pH = 7.4): -1.9742187
• Log P: -1.5908436
• Molar Refractivity: 89.7883 cm^3
• Polarizability: 34.077282 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: 0.39
• LOG S: -2.02
• Polar Surface Area: 102.42 Å^2
• Rotatable Bonds: 4