[(3R,4R)-4-{[(2-methoxyethyl)(methyl)amino]methyl}-1-(1-phenyl-1H-1,2,3-triazole-4-carbonyl)pyrrolidin-3-yl]methanol

• ChemBase ID: 688232
• Molecular Formular: C19H27N5O3
• Molecular Mass: 373.44938
• Monoisotopic Mass: 373.21138975
• SMILES: c1(nnn(c1)c1ccccc1)C(=O)N1C[C@H]([C@H](C1)CO)CN(CCOC)C
• Canonical SMILES: COCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)c1nnn(c1)c1ccccc1)C
• InChI: InChI=1S/C19H27N5O3/c1-22(8-9-27-2)10-15-11-23(12-16(15)14-25)19(26)18-13-24(21-20-18)17-6-4-3-5-7-17/h3-7,13,15-16,25H,8-12,14H2,1-2H3/t15-,16-/m1/s1
• InChIKey: XZEJBQUCQDLHPE-HZPDHXFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3R,4R)-4-{[(2-methoxyethyl)(methyl)amino]methyl}-1-(1-phenyl-1H-1,2,3-triazole-4-carbonyl)pyrrolidin-3-yl]methanol
• IUPAC Traditional name: [(3R,4R)-4-{[(2-methoxyethyl)(methyl)amino]methyl}-1-(1-phenyl-1,2,3-triazole-4-carbonyl)pyrrolidin-3-yl]methanol
• Synonyms: {(3R*,4R*)-4-{[(2-methoxyethyl)(methyl)amino]methyl}-1-[(1-phenyl-1H-1,2,3-triazol-4-yl)carbonyl]pyrrolidin-3-yl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.417323
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.7989242
• LogD (pH = 7.4): -1.1774014
• Log P: 0.3693016
• Molar Refractivity: 104.1908 cm^3
• Polarizability: 39.906265 Å^3
• Polar Surface Area: 83.72 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -1.85
• LOG S: -1.65
• Polar Surface Area: 83.72 Å^2
• Rotatable Bonds: 8