(3R)-3,4,4-trimethyl-1-(5-methyl-2H-1,2,3-triazole-4-carbonyl)pyrrolidin-3-ol

• ChemBase ID: 777286
• Molecular Formular: C11H18N4O2
• Molecular Mass: 238.28622
• Monoisotopic Mass: 238.14297584
• SMILES: N1(C(=O)c2n[nH]nc2C)CC([C@](C1)(O)C)(C)C
• Canonical SMILES: Cc1n[nH]nc1C(=O)N1C[C@](C(C1)(C)C)(C)O
• InChI: InChI=1S/C11H18N4O2/c1-7-8(13-14-12-7)9(16)15-5-10(2,3)11(4,17)6-15/h17H,5-6H2,1-4H3,(H,12,13,14)/t11-/m0/s1
• InChIKey: NACQWTJZIRWMDO-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R)-3,4,4-trimethyl-1-(5-methyl-2H-1,2,3-triazole-4-carbonyl)pyrrolidin-3-ol
• IUPAC Traditional name: (3R)-3,4,4-trimethyl-1-(5-methyl-2H-1,2,3-triazole-4-carbonyl)pyrrolidin-3-ol
• Synonyms: (3R)-3,4,4-trimethyl-1-[(5-methyl-2H-1,2,3-triazol-4-yl)carbonyl]-3-pyrrolidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.337419
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.17276801
• LogD (pH = 7.4): -0.17757048
• Log P: -0.17270572
• Molar Refractivity: 64.0217 cm^3
• Polarizability: 23.70756 Å^3
• Polar Surface Area: 82.11 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -1.17
• LOG S: -1.25
• Polar Surface Area: 82.11 Å^2
• Rotatable Bonds: 1