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

• ChemBase ID: 838404
• Molecular Formular: C23H30N2O3
• Molecular Mass: 382.4959
• Monoisotopic Mass: 382.22564283
• SMILES: N1(C(=O)c2cc3c(cc2)cccc3)C[C@H]([C@H](C1)CO)CN1C[C@H](O[C@H](C1)C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1C[C@H](C)O[C@@H](C1)C)C(=O)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C23H30N2O3/c1-16-10-24(11-17(2)28-16)12-21-13-25(14-22(21)15-26)23(27)20-8-7-18-5-3-4-6-19(18)9-20/h3-9,16-17,21-22,26H,10-15H2,1-2H3/t16-,17+,21-,22-/m1/s1
• InChIKey: AEIJJKQQUMOSKA-WOSNLTMFSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.417323
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.3008505
• LogD (pH = 7.4): 1.4182868
• Log P: 1.9296105
• Molar Refractivity: 111.1629 cm^3
• Polarizability: 44.154354 Å^3
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.22
• LOG S: -3.03
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 4