(3aR,6aR)-2-[2-amino-6-(propan-2-yloxy)pyrimidin-4-yl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 665925
• Molecular Formular: C14H21N5O3
• Molecular Mass: 307.34824
• Monoisotopic Mass: 307.16443956
• SMILES: [C@@]12(CN(c3nc(nc(c3)OC(C)C)N)C[C@H]1CNC2)C(=O)O
• Canonical SMILES: CC(Oc1cc(nc(n1)N)N1C[C@@H]2[C@](C1)(CNC2)C(=O)O)C
• InChI: InChI=1S/C14H21N5O3/c1-8(2)22-11-3-10(17-13(15)18-11)19-5-9-4-16-6-14(9,7-19)12(20)21/h3,8-9,16H,4-7H2,1-2H3,(H,20,21)(H2,15,17,18)/t9-,14-/m1/s1
• InChIKey: WMTDOSGNRZLETJ-YMTOWFKASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,6aR)-2-[2-amino-6-(propan-2-yloxy)pyrimidin-4-yl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aR,6aR)-2-(2-amino-6-isopropoxypyrimidin-4-yl)-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aR*,6aR*)-2-(2-amino-6-isopropoxy-4-pyrimidinyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.5790296
• H Acceptors: 8
• H Donor: 3
• LogD (pH = 5.5): -3.0591698
• LogD (pH = 7.4): -1.8909589
• Log P: -1.7917864
• Molar Refractivity: 82.4298 cm^3
• Polarizability: 30.571922 Å^3
• Polar Surface Area: 113.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 1.01
• LOG S: -4.37
• Polar Surface Area: 113.6 Å^2
• Rotatable Bonds: 4