4-[(2S)-1-[(1-phenyl-1H-1,2,3-triazol-4-yl)methyl]pyrrolidine-2-carbonyl]morpholine

• ChemBase ID: 419641
• Molecular Formular: C18H23N5O2
• Molecular Mass: 341.40752
• Monoisotopic Mass: 341.185175
• SMILES: n1n(cc(n1)CN1[C@H](C(=O)N2CCOCC2)CCC1)c1ccccc1
• Canonical SMILES: O=C([C@@H]1CCCN1Cc1nnn(c1)c1ccccc1)N1CCOCC1
• InChI: InChI=1S/C18H23N5O2/c24-18(21-9-11-25-12-10-21)17-7-4-8-22(17)13-15-14-23(20-19-15)16-5-2-1-3-6-16/h1-3,5-6,14,17H,4,7-13H2/t17-/m0/s1
• InChIKey: DKBSXWYZDQXMIX-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2S)-1-[(1-phenyl-1H-1,2,3-triazol-4-yl)methyl]pyrrolidine-2-carbonyl]morpholine
• IUPAC Traditional name: 4-[(2S)-1-[(1-phenyl-1,2,3-triazol-4-yl)methyl]pyrrolidine-2-carbonyl]morpholine
• Synonyms: 4-{1-[(1-phenyl-1H-1,2,3-triazol-4-yl)methyl]-L-prolyl}morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.4648893
• LogD (pH = 7.4): 1.1938419
• Log P: 1.2187033
• Molar Refractivity: 94.8582 cm^3
• Polarizability: 36.911324 Å^3
• Polar Surface Area: 63.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.9
• LOG S: -2.46
• Polar Surface Area: 63.49 Å^2
• Rotatable Bonds: 4