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

• ChemBase ID: 826394
• Molecular Formular: C14H21N3O3S
• Molecular Mass: 311.39984
• Monoisotopic Mass: 311.13036255
• SMILES: [C@]12([C@@H](CN(C1)Cc1ncsc1)CN(C2)CCOC)C(=O)O
• Canonical SMILES: COCCN1C[C@H]2[C@@](C1)(CN(C2)Cc1cscn1)C(=O)O
• InChI: InChI=1S/C14H21N3O3S/c1-20-3-2-16-4-11-5-17(6-12-7-21-10-15-12)9-14(11,8-16)13(18)19/h7,10-11H,2-6,8-9H2,1H3,(H,18,19)/t11-,14-/m1/s1
• InChIKey: BITLWKZXZMTFTH-BXUZGUMPSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.7638855
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -3.677236
• LogD (pH = 7.4): -2.895907
• Log P: -2.8781745
• Molar Refractivity: 80.0 cm^3
• Polarizability: 31.225563 Å^3
• Polar Surface Area: 65.9 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.35
• LOG S: -3.24
• Polar Surface Area: 65.9 Å^2
• Rotatable Bonds: 6