(3aR,6aR)-2-[(1-ethyl-1H-pyrazol-4-yl)sulfonyl]-5-(2-hydroxyethyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 572606
• Molecular Formular: C14H22N4O5S
• Molecular Mass: 358.41328
• Monoisotopic Mass: 358.13109082
• SMILES: S(=O)(=O)(c1cn(nc1)CC)N1C[C@]2([C@@H](C1)CN(C2)CCO)C(=O)O
• Canonical SMILES: OCCN1C[C@H]2[C@@](C1)(CN(C2)S(=O)(=O)c1cnn(c1)CC)C(=O)O
• InChI: InChI=1S/C14H22N4O5S/c1-2-17-8-12(5-15-17)24(22,23)18-7-11-6-16(3-4-19)9-14(11,10-18)13(20)21/h5,8,11,19H,2-4,6-7,9-10H2,1H3,(H,20,21)/t11-,14-/m1/s1
• InChIKey: XVHMNFKHHQLQMG-BXUZGUMPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,6aR)-2-[(1-ethyl-1H-pyrazol-4-yl)sulfonyl]-5-(2-hydroxyethyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aR,6aR)-2-(1-ethylpyrazol-4-ylsulfonyl)-5-(2-hydroxyethyl)-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aR*,6aR*)-2-[(1-ethyl-1H-pyrazol-4-yl)sulfonyl]-5-(2-hydroxyethyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.5088606
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -4.3524466
• LogD (pH = 7.4): -4.384008
• Log P: -4.352949
• Molar Refractivity: 97.6232 cm^3
• Polarizability: 33.98405 Å^3
• Polar Surface Area: 115.97 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 0.21
• LOG S: -4.06
• Polar Surface Area: 115.97 Å^2
• Rotatable Bonds: 5