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

• ChemBase ID: 736193
• Molecular Formular: C14H21N5O4S
• Molecular Mass: 355.41264
• Monoisotopic Mass: 355.13142518
• SMILES: [C@@]12([C@H](CN(S(=O)(=O)CC)C1)CN(c1nc(ccn1)NC)C2)C(=O)O
• Canonical SMILES: CNc1ccnc(n1)N1C[C@@H]2[C@](C1)(CN(C2)S(=O)(=O)CC)C(=O)O
• InChI: InChI=1S/C14H21N5O4S/c1-3-24(22,23)19-7-10-6-18(8-14(10,9-19)12(20)21)13-16-5-4-11(15-2)17-13/h4-5,10H,3,6-9H2,1-2H3,(H,20,21)(H,15,16,17)/t10-,14-/m0/s1
• InChIKey: LISVVCIPAFCZAX-HZMBPMFUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5906775
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): -2.3117445
• LogD (pH = 7.4): -2.7912018
• Log P: -2.296669
• Molar Refractivity: 90.0184 cm^3
• Polarizability: 33.76814 Å^3
• Polar Surface Area: 115.73 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: 1.86
• LOG S: -2.98
• Polar Surface Area: 115.73 Å^2
• Rotatable Bonds: 4