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

• ChemBase ID: 403788
• Molecular Formular: C19H26N2O2S2
• Molecular Mass: 378.55194
• Monoisotopic Mass: 378.14357008
• SMILES: [C@@]12([C@H](CN(C1)C1CSCCSC1)CN(C2)Cc1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)[C@@]12CN(C[C@H]2CN(C1)C1CSCCSC1)Cc1ccccc1
• InChI: InChI=1S/C19H26N2O2S2/c22-18(23)19-13-20(8-15-4-2-1-3-5-15)9-16(19)10-21(14-19)17-11-24-6-7-25-12-17/h1-5,16-17H,6-14H2,(H,22,23)/t16-,19-/m0/s1
• InChIKey: QIYNJXYYRBTGNA-LPHOPBHVSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.834895
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.1351676
• LogD (pH = 7.4): -1.3648393
• Log P: -0.62964773
• Molar Refractivity: 106.6297 cm^3
• Polarizability: 41.766975 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.73
• LOG S: -6.36
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 4