(3aR,6aR)-2-methanesulfonyl-5-{2-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 670596
• Molecular Formular: C16H22N4O4S
• Molecular Mass: 366.43528
• Monoisotopic Mass: 366.1361762
• SMILES: [C@@]12([C@H](CN(c3c4c(nc(n3)C)CCC4)C1)CN(S(=O)(=O)C)C2)C(=O)O
• Canonical SMILES: Cc1nc(N2C[C@H]3[C@@](C2)(CN(C3)S(=O)(=O)C)C(=O)O)c2c(n1)CCC2
• InChI: InChI=1S/C16H22N4O4S/c1-10-17-13-5-3-4-12(13)14(18-10)19-6-11-7-20(25(2,23)24)9-16(11,8-19)15(21)22/h11H,3-9H2,1-2H3,(H,21,22)/t11-,16-/m1/s1
• InChIKey: PCOYALXOBXFNMH-BDJLRTHQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,6aR)-2-methanesulfonyl-5-{2-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aR,6aR)-2-methanesulfonyl-5-{2-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aR*,6aR*)-2-(2-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-5-(methylsulfonyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6341033
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -2.1158607
• LogD (pH = 7.4): -2.7492678
• Log P: -2.0955567
• Molar Refractivity: 92.088 cm^3
• Polarizability: 35.323154 Å^3
• Polar Surface Area: 103.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.52
• LOG S: -1.92
• Polar Surface Area: 103.7 Å^2
• Rotatable Bonds: 2