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

• ChemBase ID: 643657
• Molecular Formular: C19H26N2O4S
• Molecular Mass: 378.48574
• Monoisotopic Mass: 378.16132832
• SMILES: [C@@]12([C@H](CN(C1)C1CCOCC1)CN(C2)Cc1cc(sc1)C(=O)C)C(=O)O
• Canonical SMILES: OC(=O)[C@@]12CN(C[C@H]2CN(C1)C1CCOCC1)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C19H26N2O4S/c1-13(22)17-6-14(10-26-17)7-20-8-15-9-21(16-2-4-25-5-3-16)12-19(15,11-20)18(23)24/h6,10,15-16H,2-5,7-9,11-12H2,1H3,(H,23,24)/t15-,19-/m0/s1
• InChIKey: HDDWDKXGKBERQT-KXBFYZLASA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.7746315
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -3.1044285
• LogD (pH = 7.4): -2.1718326
• Log P: -2.1324377
• Molar Refractivity: 100.0385 cm^3
• Polarizability: 38.790222 Å^3
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.57
• LOG S: -6.22
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 5