(3aS,6aS)-2-(ethanesulfonyl)-5-(3-phenylpropanoyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 648101
• Molecular Formular: C18H24N2O5S
• Molecular Mass: 380.45856
• Monoisotopic Mass: 380.14059288
• SMILES: [C@@]12([C@H](CN(S(=O)(=O)CC)C1)CN(C2)C(=O)CCc1ccccc1)C(=O)O
• Canonical SMILES: CCS(=O)(=O)N1C[C@H]2[C@@](C1)(CN(C2)C(=O)CCc1ccccc1)C(=O)O
• InChI: InChI=1S/C18H24N2O5S/c1-2-26(24,25)20-11-15-10-19(12-18(15,13-20)17(22)23)16(21)9-8-14-6-4-3-5-7-14/h3-7,15H,2,8-13H2,1H3,(H,22,23)/t15-,18-/m0/s1
• InChIKey: ZRVGAFFZKTZZTL-YJBOKZPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aS)-2-(ethanesulfonyl)-5-(3-phenylpropanoyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aS,6aS)-2-(ethanesulfonyl)-5-(3-phenylpropanoyl)-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aS*,6aS*)-2-(ethylsulfonyl)-5-(3-phenylpropanoyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.903426
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.4186311
• LogD (pH = 7.4): -3.028052
• Log P: 0.18376973
• Molar Refractivity: 95.9964 cm^3
• Polarizability: 38.07995 Å^3
• Polar Surface Area: 94.99 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.86
• LOG S: -3.56
• Polar Surface Area: 94.99 Å^2
• Rotatable Bonds: 5