(3aS,6aS)-2-[(5-cyclopropyl-1,2-oxazol-3-yl)methyl]-5-(ethanesulfonyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 863219
• Molecular Formular: C16H23N3O5S
• Molecular Mass: 369.43592
• Monoisotopic Mass: 369.13584185
• SMILES: [C@@]12([C@H](CN(S(=O)(=O)CC)C1)CN(C2)Cc1noc(c1)C1CC1)C(=O)O
• Canonical SMILES: CCS(=O)(=O)N1C[C@H]2[C@@](C1)(CN(C2)Cc1noc(c1)C1CC1)C(=O)O
• InChI: InChI=1S/C16H23N3O5S/c1-2-25(22,23)19-7-12-6-18(9-16(12,10-19)15(20)21)8-13-5-14(24-17-13)11-3-4-11/h5,11-12H,2-4,6-10H2,1H3,(H,20,21)/t12-,16-/m0/s1
• InChIKey: PTIKCCXXMSYSKR-LRDDRELGSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 103.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 3.0989573
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -3.1996644
• LogD (pH = 7.4): -3.5212853
• Log P: -3.1977043
• Molar Refractivity: 90.2778 cm^3
• Polarizability: 35.49324 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 103.95 Å^2
• Rotatable Bonds: 5
• H Acceptors: 7
• H Donor: 1
• Log P: 0.63
• LOG S: -4.5