[(3R,4S)-4-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-1-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]pyrrolidin-3-yl]methanol

• ChemBase ID: 738361
• Molecular Formular: C22H34N2O3
• Molecular Mass: 374.51696
• Monoisotopic Mass: 374.25694296
• SMILES: N1(C[C@H]2[C@H](CN(C2)C/C=C/c2ccc(cc2)OC)CO)C[C@H](O[C@H](C1)C)C
• Canonical SMILES: COc1ccc(cc1)/C=C/CN1C[C@H]([C@H](C1)CO)CN1C[C@H](C)O[C@@H](C1)C
• InChI: InChI=1S/C22H34N2O3/c1-17-11-24(12-18(2)27-17)14-20-13-23(15-21(20)16-25)10-4-5-19-6-8-22(26-3)9-7-19/h4-9,17-18,20-21,25H,10-16H2,1-3H3/b5-4+/t17-,18+,20-,21+/m0/s1
• InChIKey: UJJYYDHJKPUZRD-VQPCMXCISA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.41818
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.3935285
• LogD (pH = 7.4): 0.27176312
• Log P: 2.0357826
• Molar Refractivity: 111.1654 cm^3
• Polarizability: 43.21322 Å^3
• Polar Surface Area: 45.17 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: 1.96
• LOG S: -2.6
• Polar Surface Area: 45.17 Å^2
• Rotatable Bonds: 7