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

• ChemBase ID: 770548
• Molecular Formular: C19H34N4O2
• Molecular Mass: 350.49886
• Monoisotopic Mass: 350.26817635
• SMILES: c1(n(ccn1)CCC)CN1C[C@H]([C@H](C1)CO)CN1C[C@@H](O[C@@H](C1)C)C
• Canonical SMILES: CCCn1ccnc1CN1C[C@H]([C@H](C1)CO)CN1C[C@H](C)O[C@@H](C1)C
• InChI: InChI=1S/C19H34N4O2/c1-4-6-23-7-5-20-19(23)13-22-11-17(18(12-22)14-24)10-21-8-15(2)25-16(3)9-21/h5,7,15-18,24H,4,6,8-14H2,1-3H3/t15-,16+,17-,18-/m1/s1
• InChIKey: CXEJJLLPWROXAA-XMTFNYHQSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.418177
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.8879693
• LogD (pH = 7.4): -0.48622063
• Log P: 0.6412409
• Molar Refractivity: 100.8347 cm^3
• Polarizability: 39.431484 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: 0.73
• LOG S: -1.37
• Polar Surface Area: 53.76 Å^2
• Rotatable Bonds: 7