(3R,4R)-3-cyclopropyl-4-methyl-1-(9H-purin-6-yl)pyrrolidin-3-ol

• ChemBase ID: 365164
• Molecular Formular: C13H17N5O
• Molecular Mass: 259.30698
• Monoisotopic Mass: 259.14331019
• SMILES: N1(c2c3c([nH]cn3)ncn2)C[C@]([C@@H](C1)C)(C1CC1)O
• Canonical SMILES: C[C@@H]1CN(C[C@@]1(O)C1CC1)c1ncnc2c1nc[nH]2
• InChI: InChI=1S/C13H17N5O/c1-8-4-18(5-13(8,19)9-2-3-9)12-10-11(15-6-14-10)16-7-17-12/h6-9,19H,2-5H2,1H3,(H,14,15,16,17)/t8-,13+/m1/s1
• InChIKey: OGIJSHAEMBRJTO-OQPBUACISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-3-cyclopropyl-4-methyl-1-(9H-purin-6-yl)pyrrolidin-3-ol
• IUPAC Traditional name: (3R,4R)-3-cyclopropyl-4-methyl-1-(9H-purin-6-yl)pyrrolidin-3-ol
• Synonyms: (3R*,4R*)-3-cyclopropyl-4-methyl-1-(9H-purin-6-yl)pyrrolidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.838664
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.74012244
• LogD (pH = 7.4): 0.84303504
• Log P: 0.84772646
• Molar Refractivity: 71.4344 cm^3
• Polarizability: 27.246069 Å^3
• Polar Surface Area: 77.93 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.17
• LOG S: -2.09
• Polar Surface Area: 77.93 Å^2
• Rotatable Bonds: 2