(3aS,6aS)-2-benzyl-5-(1H-pyrazole-3-carbonyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 329611
• Molecular Formular: C18H20N4O3
• Molecular Mass: 340.3764
• Monoisotopic Mass: 340.15354052
• SMILES: [C@@]12([C@H](CN(C(=O)c3n[nH]cc3)C1)CN(C2)Cc1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)[C@@]12CN(C[C@H]2CN(C1)C(=O)c1n[nH]cc1)Cc1ccccc1
• InChI: InChI=1S/C18H20N4O3/c23-16(15-6-7-19-20-15)22-10-14-9-21(8-13-4-2-1-3-5-13)11-18(14,12-22)17(24)25/h1-7,14H,8-12H2,(H,19,20)(H,24,25)/t14-,18-/m0/s1
• InChIKey: OWGQCJFDJVIWQC-KSSFIOAISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aS)-2-benzyl-5-(1H-pyrazole-3-carbonyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aS,6aS)-2-benzyl-5-(1H-pyrazole-3-carbonyl)-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aS*,6aS*)-2-benzyl-5-(1H-pyrazol-3-ylcarbonyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.0702233
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.7891719
• LogD (pH = 7.4): -1.7918984
• Log P: -1.7883695
• Molar Refractivity: 92.5274 cm^3
• Polarizability: 34.91826 Å^3
• Polar Surface Area: 89.53 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: -0.004
• LOG S: -2.99
• Polar Surface Area: 89.53 Å^2
• Rotatable Bonds: 4