[(3R,4R)-4-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-1-(2-methyl-5-propylpyrimidin-4-yl)pyrrolidin-3-yl]methanol

• ChemBase ID: 611148
• Molecular Formular: C20H34N4O2
• Molecular Mass: 362.50956
• Monoisotopic Mass: 362.26817635
• SMILES: N1(c2nc(ncc2CCC)C)C[C@H]([C@H](C1)CO)CN1C[C@@H](O[C@@H](C1)C)C
• Canonical SMILES: CCCc1cnc(nc1N1C[C@H]([C@H](C1)CO)CN1C[C@H](C)O[C@@H](C1)C)C
• InChI: InChI=1S/C20H34N4O2/c1-5-6-17-7-21-16(4)22-20(17)24-11-18(19(12-24)13-25)10-23-8-14(2)26-15(3)9-23/h7,14-15,18-19,25H,5-6,8-13H2,1-4H3/t14-,15+,18-,19-/m1/s1
• InChIKey: MYGXZXGVVOFOCI-WTLGNFPFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3R,4R)-4-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-1-(2-methyl-5-propylpyrimidin-4-yl)pyrrolidin-3-yl]methanol
• IUPAC Traditional name: [(3R,4R)-4-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-1-(2-methyl-5-propylpyrimidin-4-yl)pyrrolidin-3-yl]methanol
• Synonyms: [(3R*,4R*)-4-{[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]methyl}-1-(2-methyl-5-propylpyrimidin-4-yl)pyrrolidin-3-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.417403
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.51526624
• LogD (pH = 7.4): 1.7921484
• Log P: 2.359351
• Molar Refractivity: 106.1149 cm^3
• Polarizability: 40.366962 Å^3
• Polar Surface Area: 61.72 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.37
• LOG S: -2.0
• Polar Surface Area: 61.72 Å^2
• Rotatable Bonds: 6