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

• ChemBase ID: 542068
• Molecular Formular: C15H22N4O4S
• Molecular Mass: 354.42458
• Monoisotopic Mass: 354.1361762
• SMILES: [C@@]12([C@H](CN(S(=O)(=O)CC)C1)CN(C2)Cc1c(nccc1)N)C(=O)O
• Canonical SMILES: CCS(=O)(=O)N1C[C@H]2[C@@](C1)(CN(C2)Cc1cccnc1N)C(=O)O
• InChI: InChI=1S/C15H22N4O4S/c1-2-24(22,23)19-8-12-7-18(9-15(12,10-19)14(20)21)6-11-4-3-5-17-13(11)16/h3-5,12H,2,6-10H2,1H3,(H2,16,17)(H,20,21)/t12-,15-/m0/s1
• InChIKey: MNHSGHRHWYIDQX-WFASDCNBSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.9092019
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -3.8294983
• LogD (pH = 7.4): -3.8286054
• Log P: -3.7880197
• Molar Refractivity: 89.8719 cm^3
• Polarizability: 34.971718 Å^3
• Polar Surface Area: 116.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.12
• LOG S: -5.27
• Polar Surface Area: 116.83 Å^2
• Rotatable Bonds: 4