(3aS,6aS)-2-(oxan-4-yl)-5-(1,3-thiazol-4-ylmethyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 666814
• Molecular Formular: C16H23N3O3S
• Molecular Mass: 337.43712
• Monoisotopic Mass: 337.14601261
• SMILES: [C@@]12([C@H](CN(C1)C1CCOCC1)CN(C2)Cc1ncsc1)C(=O)O
• Canonical SMILES: OC(=O)[C@@]12CN(C[C@H]2CN(C1)C1CCOCC1)Cc1ncsc1
• InChI: InChI=1S/C16H23N3O3S/c20-15(21)16-9-18(7-13-8-23-11-17-13)5-12(16)6-19(10-16)14-1-3-22-4-2-14/h8,11-12,14H,1-7,9-10H2,(H,20,21)/t12-,16-/m0/s1
• InChIKey: GSQQOBQZWSZNBC-LRDDRELGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aS)-2-(oxan-4-yl)-5-(1,3-thiazol-4-ylmethyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aS,6aS)-2-(oxan-4-yl)-5-(1,3-thiazol-4-ylmethyl)-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aS*,6aS*)-2-(tetrahydro-2H-pyran-4-yl)-5-(1,3-thiazol-4-ylmethyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.7978046
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -3.6255186
• LogD (pH = 7.4): -2.8837163
• Log P: -2.8593838
• Molar Refractivity: 87.432 cm^3
• Polarizability: 34.17207 Å^3
• Polar Surface Area: 65.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.75
• LOG S: -5.22
• Polar Surface Area: 65.9 Å^2
• Rotatable Bonds: 4