(3aR,6aS)-2-(cyclopropylmethyl)-1-oxo-5-(pyrrolidine-1-sulfonyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 617008
• Molecular Formular: C15H23N3O5S
• Molecular Mass: 357.42522
• Monoisotopic Mass: 357.13584185
• SMILES: [C@]12([C@H](C(=O)N(C2)CC2CC2)CN(S(=O)(=O)N2CCCC2)C1)C(=O)O
• Canonical SMILES: O=C1N(CC2CC2)C[C@@]2([C@H]1CN(C2)S(=O)(=O)N1CCCC1)C(=O)O
• InChI: InChI=1S/C15H23N3O5S/c19-13-12-8-18(24(22,23)17-5-1-2-6-17)10-15(12,14(20)21)9-16(13)7-11-3-4-11/h11-12H,1-10H2,(H,20,21)/t12-,15+/m0/s1
• InChIKey: RQZNFUQUQCODHR-SWLSCSKDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,6aS)-2-(cyclopropylmethyl)-1-oxo-5-(pyrrolidine-1-sulfonyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aR,6aS)-2-(cyclopropylmethyl)-1-oxo-5-(pyrrolidine-1-sulfonyl)-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aR*,6aS*)-2-(cyclopropylmethyl)-1-oxo-5-(pyrrolidin-1-ylsulfonyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9015238
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.9171765
• LogD (pH = 7.4): -4.5257263
• Log P: -1.3128937
• Molar Refractivity: 85.2542 cm^3
• Polarizability: 34.172707 Å^3
• Polar Surface Area: 98.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.97
• LOG S: -2.29
• Polar Surface Area: 98.23 Å^2
• Rotatable Bonds: 3