(3aR,6aS)-5-[(2-methyl-1-benzothiophen-3-yl)methyl]-1-oxo-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 738100
• Molecular Formular: C17H18N2O3S
• Molecular Mass: 330.40142
• Monoisotopic Mass: 330.10381345
• SMILES: [C@@]12([C@H](C(=O)NC1)CN(C2)Cc1c(sc2c1cccc2)C)C(=O)O
• Canonical SMILES: O=C1NC[C@@]2([C@H]1CN(C2)Cc1c(C)sc2c1cccc2)C(=O)O
• InChI: InChI=1S/C17H18N2O3S/c1-10-12(11-4-2-3-5-14(11)23-10)6-19-7-13-15(20)18-8-17(13,9-19)16(21)22/h2-5,13H,6-9H2,1H3,(H,18,20)(H,21,22)/t13-,17+/m0/s1
• InChIKey: SDBLEQCYRSTEIF-SUMWQHHRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,6aS)-5-[(2-methyl-1-benzothiophen-3-yl)methyl]-1-oxo-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aR,6aS)-5-[(2-methyl-1-benzothiophen-3-yl)methyl]-1-oxo-tetrahydro-2H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aR*,6aS*)-5-[(2-methyl-1-benzothien-3-yl)methyl]-1-oxohexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9251184
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.9297054
• LogD (pH = 7.4): -0.92083824
• Log P: -0.9207373
• Molar Refractivity: 87.4432 cm^3
• Polarizability: 34.77567 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.8
• LOG S: -4.0
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 3