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

• ChemBase ID: 510868
• Molecular Formular: C18H26N4O4S
• Molecular Mass: 394.48844
• Monoisotopic Mass: 394.16747633
• SMILES: [C@@]12([C@H](CN(S(=O)(=O)CC)C1)CN(c1nc(C3CCCC3)ccn1)C2)C(=O)O
• Canonical SMILES: CCS(=O)(=O)N1C[C@H]2[C@@](C1)(CN(C2)c1nccc(n1)C1CCCC1)C(=O)O
• InChI: InChI=1S/C18H26N4O4S/c1-2-27(25,26)22-10-14-9-21(11-18(14,12-22)16(23)24)17-19-8-7-15(20-17)13-5-3-4-6-13/h7-8,13-14H,2-6,9-12H2,1H3,(H,23,24)/t14-,18-/m0/s1
• InChIKey: KUBMMWMDBGXCSI-KSSFIOAISA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.3445723
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.7749493
• LogD (pH = 7.4): -2.2162526
• Log P: 0.34851122
• Molar Refractivity: 100.7038 cm^3
• Polarizability: 39.12419 Å^3
• Polar Surface Area: 103.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.94
• LOG S: -4.19
• Polar Surface Area: 103.7 Å^2
• Rotatable Bonds: 4