4-{[(3aS,6aS)-3a-carboxy-5-(cyclohexylmethyl)-octahydropyrrolo[3,4-c]pyrrol-2-yl]methyl}-1H-pyrazole-3-carboxylic acid

• ChemBase ID: 369292
• Molecular Formular: C19H28N4O4
• Molecular Mass: 376.45002
• Monoisotopic Mass: 376.2110554
• SMILES: [C@@]12([C@H](CN(C1)Cc1c(n[nH]c1)C(=O)O)CN(C2)CC1CCCCC1)C(=O)O
• Canonical SMILES: OC(=O)c1n[nH]cc1CN1C[C@H]2[C@@](C1)(CN(C2)CC1CCCCC1)C(=O)O
• InChI: InChI=1S/C19H28N4O4/c24-17(25)16-14(6-20-21-16)8-23-10-15-9-22(7-13-4-2-1-3-5-13)11-19(15,12-23)18(26)27/h6,13,15H,1-5,7-12H2,(H,20,21)(H,24,25)(H,26,27)/t15-,19-/m0/s1
• InChIKey: PCDFWZCQIORDHH-KXBFYZLASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(3aS,6aS)-3a-carboxy-5-(cyclohexylmethyl)-octahydropyrrolo[3,4-c]pyrrol-2-yl]methyl}-1H-pyrazole-3-carboxylic acid
• IUPAC Traditional name: 4-{[(3aS,6aS)-3a-carboxy-5-(cyclohexylmethyl)-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]methyl}-1H-pyrazole-3-carboxylic acid
• Synonyms: (3aS*,6aS*)-2-[(3-carboxy-1H-pyrazol-4-yl)methyl]-5-(cyclohexylmethyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.256494
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -3.8061736
• LogD (pH = 7.4): -4.0369396
• Log P: -3.8059297
• Molar Refractivity: 100.5869 cm^3
• Polarizability: 38.536064 Å^3
• Polar Surface Area: 109.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 3
• Log P: 1.85
• LOG S: -5.59
• Polar Surface Area: 109.76 Å^2
• Rotatable Bonds: 6