(3aR,6aR)-2-[(4-methoxypiperidin-1-yl)sulfonyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 522690
• Molecular Formular: C13H23N3O5S
• Molecular Mass: 333.40382
• Monoisotopic Mass: 333.13584185
• SMILES: S(=O)(=O)(N1C[C@]2([C@@H](C1)CNC2)C(=O)O)N1CCC(CC1)OC
• Canonical SMILES: COC1CCN(CC1)S(=O)(=O)N1C[C@@H]2[C@](C1)(CNC2)C(=O)O
• InChI: InChI=1S/C13H23N3O5S/c1-21-11-2-4-15(5-3-11)22(19,20)16-7-10-6-14-8-13(10,9-16)12(17)18/h10-11,14H,2-9H2,1H3,(H,17,18)/t10-,13-/m1/s1
• InChIKey: FKWCEYVCXBXOPT-ZWNOBZJWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,6aR)-2-[(4-methoxypiperidin-1-yl)sulfonyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aR,6aR)-2-(4-methoxypiperidin-1-ylsulfonyl)-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aR*,6aR*)-2-[(4-methoxy-1-piperidinyl)sulfonyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.9312692
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -4.734053
• LogD (pH = 7.4): -4.73317
• Log P: -4.733142
• Molar Refractivity: 79.2788 cm^3
• Polarizability: 32.20397 Å^3
• Polar Surface Area: 99.18 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -2.0
• LOG S: -3.3
• Polar Surface Area: 99.18 Å^2
• Rotatable Bonds: 2