(3aR,5R,6S,7aS)-2-(5-amino-4-chloro-1H-pyrazole-3-carbonyl)-octahydro-1H-isoindole-5,6-diol

• ChemBase ID: 521199
• Molecular Formular: C12H17ClN4O3
• Molecular Mass: 300.74138
• Monoisotopic Mass: 300.0989181
• SMILES: c1(c(c([nH]n1)N)Cl)C(=O)N1C[C@@H]2[C@H](C1)C[C@H]([C@H](C2)O)O
• Canonical SMILES: O[C@@H]1C[C@H]2CN(C[C@H]2C[C@@H]1O)C(=O)c1n[nH]c(c1Cl)N
• InChI: InChI=1S/C12H17ClN4O3/c13-9-10(15-16-11(9)14)12(20)17-3-5-1-7(18)8(19)2-6(5)4-17/h5-8,18-19H,1-4H2,(H3,14,15,16)/t5-,6+,7+,8-
• InChIKey: QSGKYBGSLVSHJL-SOSBWXJGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,5R,6S,7aS)-2-(5-amino-4-chloro-1H-pyrazole-3-carbonyl)-octahydro-1H-isoindole-5,6-diol
• IUPAC Traditional name: (3aR,5R,6S,7aS)-2-(5-amino-4-chloro-1H-pyrazole-3-carbonyl)-octahydroisoindole-5,6-diol
• Synonyms: (3aR*,5R*,6S*,7aS*)-2-[(5-amino-4-chloro-1H-pyrazol-3-yl)carbonyl]octahydro-1H-isoindole-5,6-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.298329
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -1.0748014
• LogD (pH = 7.4): -1.0753205
• Log P: -1.0747854
• Molar Refractivity: 73.9187 cm^3
• Polarizability: 27.736912 Å^3
• Polar Surface Area: 115.47 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 4
• Log P: -1.04
• LOG S: -1.81
• Polar Surface Area: 115.47 Å^2
• Rotatable Bonds: 1