(3aR,6aR)-2-(2-aminopyrimidin-4-yl)-5-(3-methylbut-2-en-1-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 734845
• Molecular Formular: C16H23N5O2
• Molecular Mass: 317.38612
• Monoisotopic Mass: 317.185175
• SMILES: [C@]12([C@@H](CN(c3nc(ncc3)N)C1)CN(C2)CC=C(C)C)C(=O)O
• Canonical SMILES: CC(=CCN1C[C@H]2[C@@](C1)(CN(C2)c1ccnc(n1)N)C(=O)O)C
• InChI: InChI=1S/C16H23N5O2/c1-11(2)4-6-20-7-12-8-21(10-16(12,9-20)14(22)23)13-3-5-18-15(17)19-13/h3-5,12H,6-10H2,1-2H3,(H,22,23)(H2,17,18,19)/t12-,16-/m1/s1
• InChIKey: RLOZCERBOSYLLS-MLGOLLRUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,6aR)-2-(2-aminopyrimidin-4-yl)-5-(3-methylbut-2-en-1-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aR,6aR)-2-(2-aminopyrimidin-4-yl)-5-(3-methylbut-2-en-1-yl)-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aR*,6aR*)-2-(2-amino-4-pyrimidinyl)-5-(3-methyl-2-buten-1-yl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1501977
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -2.7850685
• LogD (pH = 7.4): -1.6920446
• Log P: -1.55544
• Molar Refractivity: 90.8986 cm^3
• Polarizability: 33.274845 Å^3
• Polar Surface Area: 95.58 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.55
• LOG S: -4.91
• Polar Surface Area: 95.58 Å^2
• Rotatable Bonds: 4