(3aS,6aS)-2-(2,3-dihydro-1H-inden-2-yl)-5-(ethanesulfonyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 321815
• Molecular Formular: C18H24N2O4S
• Molecular Mass: 364.45916
• Monoisotopic Mass: 364.14567826
• SMILES: [C@@]12([C@H](CN(S(=O)(=O)CC)C1)CN(C2)C1Cc2c(C1)cccc2)C(=O)O
• Canonical SMILES: CCS(=O)(=O)N1C[C@H]2[C@@](C1)(CN(C2)C1Cc2c(C1)cccc2)C(=O)O
• InChI: InChI=1S/C18H24N2O4S/c1-2-25(23,24)20-10-15-9-19(11-18(15,12-20)17(21)22)16-7-13-5-3-4-6-14(13)8-16/h3-6,15-16H,2,7-12H2,1H3,(H,21,22)/t15-,18-/m0/s1
• InChIKey: SHZYZGLNRNTVRF-YJBOKZPZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.2092576
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.9418659
• LogD (pH = 7.4): -1.9405407
• Log P: -1.9402757
• Molar Refractivity: 94.7497 cm^3
• Polarizability: 37.473267 Å^3
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.5
• LOG S: -6.06
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 3