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

• ChemBase ID: 440585
• Molecular Formular: C14H21N5O3
• Molecular Mass: 307.34824
• Monoisotopic Mass: 307.16443956
• SMILES: [C@]12([C@@H](CN(c3nc(ncc3)N)C1)CN(C2)CCOC)C(=O)O
• Canonical SMILES: COCCN1C[C@H]2[C@@](C1)(CN(C2)c1ccnc(n1)N)C(=O)O
• InChI: InChI=1S/C14H21N5O3/c1-22-5-4-18-6-10-7-19(9-14(10,8-18)12(20)21)11-2-3-16-13(15)17-11/h2-3,10H,4-9H2,1H3,(H,20,21)(H2,15,16,17)/t10-,14-/m1/s1
• InChIKey: WCGZQZLDMBNQFY-QMTHXVAHSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.9680824
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): -4.1904645
• LogD (pH = 7.4): -3.0947163
• Log P: -2.9599886
• Molar Refractivity: 82.8239 cm^3
• Polarizability: 30.58491 Å^3
• Polar Surface Area: 104.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.54
• LOG S: -3.05
• Polar Surface Area: 104.81 Å^2
• Rotatable Bonds: 5