1-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]-2-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)ethan-1-one

• ChemBase ID: 706119
• Molecular Formular: C10H17N5O2
• Molecular Mass: 239.27428
• Monoisotopic Mass: 239.13822481
• SMILES: n1(nnnc1C)CC(=O)N1C[C@@]([C@@H](C1)C)(O)C
• Canonical SMILES: O=C(N1C[C@H]([C@@](C1)(C)O)C)Cn1nnnc1C
• InChI: InChI=1S/C10H17N5O2/c1-7-4-14(6-10(7,3)17)9(16)5-15-8(2)11-12-13-15/h7,17H,4-6H2,1-3H3/t7-,10+/m1/s1
• InChIKey: PTFOPXSMXFAQGH-XCBNKYQSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]-2-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)ethan-1-one
• IUPAC Traditional name: 1-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]-2-(5-methyl-1,2,3,4-tetrazol-1-yl)ethanone
• Synonyms: (3R*,4R*)-3,4-dimethyl-1-[(5-methyl-1H-tetrazol-1-yl)acetyl]-3-pyrrolidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.369356
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.3878312
• LogD (pH = 7.4): -1.3878307
• Log P: -1.3878306
• Molar Refractivity: 73.589 cm^3
• Polarizability: 23.096754 Å^3
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -1.31
• LOG S: -1.14
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 2