(3S,4S)-1-(6-methoxypyrimidin-4-yl)-4-(pyrrolidin-1-yl)pyrrolidin-3-ol

• ChemBase ID: 740360
• Molecular Formular: C13H20N4O2
• Molecular Mass: 264.3235
• Monoisotopic Mass: 264.1586259
• SMILES: N1(c2cc(ncn2)OC)C[C@@H]([C@H](C1)O)N1CCCC1
• Canonical SMILES: COc1ncnc(c1)N1C[C@@H]([C@H](C1)O)N1CCCC1
• InChI: InChI=1S/C13H20N4O2/c1-19-13-6-12(14-9-15-13)17-7-10(11(18)8-17)16-4-2-3-5-16/h6,9-11,18H,2-5,7-8H2,1H3/t10-,11-/m0/s1
• InChIKey: HYUIHXZHPVZEKU-QWRGUYRKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-(6-methoxypyrimidin-4-yl)-4-(pyrrolidin-1-yl)pyrrolidin-3-ol
• IUPAC Traditional name: (3S,4S)-1-(6-methoxypyrimidin-4-yl)-4-(pyrrolidin-1-yl)pyrrolidin-3-ol
• Synonyms: (3'S*,4'S*)-1'-(6-methoxypyrimidin-4-yl)-1,3'-bipyrrolidin-4'-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.16819
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.999127
• LogD (pH = 7.4): -0.22500187
• Log P: 0.8713723
• Molar Refractivity: 73.4649 cm^3
• Polarizability: 27.639069 Å^3
• Polar Surface Area: 61.72 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.01
• LOG S: -0.99
• Polar Surface Area: 61.72 Å^2
• Rotatable Bonds: 3