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

• ChemBase ID: 789319
• Molecular Formular: C18H29N3O2
• Molecular Mass: 319.44176
• Monoisotopic Mass: 319.22597718
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1C[C@@H](O[C@@H](C1)C)C)Cc1ccncc1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1C[C@H](C)O[C@@H](C1)C)Cc1ccncc1
• InChI: InChI=1S/C18H29N3O2/c1-14-7-20(8-15(2)23-14)10-17-11-21(12-18(17)13-22)9-16-3-5-19-6-4-16/h3-6,14-15,17-18,22H,7-13H2,1-2H3/t14-,15+,17-,18-/m1/s1
• InChIKey: ZOBUHCHTGXZPFG-CYGHRXIMSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.4181795
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -4.029733
• LogD (pH = 7.4): -1.3901181
• Log P: 0.36586562
• Molar Refractivity: 92.2267 cm^3
• Polarizability: 36.273037 Å^3
• Polar Surface Area: 48.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.19
• LOG S: 0.5
• Polar Surface Area: 48.83 Å^2
• Rotatable Bonds: 5