[(3R,4S)-1-{[3,5-dimethyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}-4-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}pyrrolidin-3-yl]methanol

• ChemBase ID: 543029
• Molecular Formular: C21H36N4O2
• Molecular Mass: 376.53614
• Monoisotopic Mass: 376.28382641
• SMILES: c1(c(n(nc1C)CC=C)C)CN1C[C@H]([C@H](C1)CO)CN1C[C@@H](O[C@@H](C1)C)C
• Canonical SMILES: C=CCn1nc(c(c1C)CN1C[C@H]([C@H](C1)CO)CN1C[C@H](C)O[C@@H](C1)C)C
• InChI: InChI=1S/C21H36N4O2/c1-6-7-25-18(5)21(17(4)22-25)13-24-11-19(20(12-24)14-26)10-23-8-15(2)27-16(3)9-23/h6,15-16,19-20,26H,1,7-14H2,2-5H3/t15-,16+,19-,20-/m1/s1
• InChIKey: RFDQXKHEHBDAKR-WOUAJJJCSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.4181795
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.4060066
• LogD (pH = 7.4): -0.8291086
• Log P: 1.0735794
• Molar Refractivity: 122.1909 cm^3
• Polarizability: 42.78655 Å^3
• Polar Surface Area: 53.76 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.0
• LOG S: -1.79
• Polar Surface Area: 53.76 Å^2
• Rotatable Bonds: 7