(3S,4S)-4-{[(1-ethyl-1H-pyrazol-4-yl)methyl](methyl)amino}-1-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]pyrrolidin-3-ol

• ChemBase ID: 785212
• Molecular Formular: C21H30N4O2
• Molecular Mass: 370.4885
• Monoisotopic Mass: 370.23687622
• SMILES: c1(cn(nc1)CC)CN([C@@H]1[C@H](CN(C1)C/C=C/c1ccc(cc1)OC)O)C
• Canonical SMILES: COc1ccc(cc1)/C=C/CN1C[C@@H]([C@H](C1)O)N(Cc1cnn(c1)CC)C
• InChI: InChI=1S/C21H30N4O2/c1-4-25-14-18(12-22-25)13-23(2)20-15-24(16-21(20)26)11-5-6-17-7-9-19(27-3)10-8-17/h5-10,12,14,20-21,26H,4,11,13,15-16H2,1-3H3/b6-5+/t20-,21-/m0/s1
• InChIKey: PYGGPYKINWGQEB-FBGCVXFKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-4-{[(1-ethyl-1H-pyrazol-4-yl)methyl](methyl)amino}-1-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]pyrrolidin-3-ol
• IUPAC Traditional name: (3S,4S)-4-{[(1-ethylpyrazol-4-yl)methyl](methyl)amino}-1-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]pyrrolidin-3-ol
• Synonyms: (3S*,4S*)-4-[[(1-ethyl-1H-pyrazol-4-yl)methyl](methyl)amino]-1-[(2E)-3-(4-methoxyphenyl)-2-propen-1-yl]-3-pyrrolidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.184919
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.59632343
• LogD (pH = 7.4): 1.1941081
• Log P: 2.1525798
• Molar Refractivity: 121.3299 cm^3
• Polarizability: 42.199783 Å^3
• Polar Surface Area: 53.76 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.64
• LOG S: -2.29
• Polar Surface Area: 53.76 Å^2
• Rotatable Bonds: 8