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

• ChemBase ID: 604141
• Molecular Formular: C11H19N5O2
• Molecular Mass: 253.30086
• Monoisotopic Mass: 253.15387487
• SMILES: N1(C(=O)CCCn2nnnc2)C[C@@]([C@@H](C1)C)(O)C
• Canonical SMILES: O=C(N1C[C@H]([C@@](C1)(C)O)C)CCCn1cnnn1
• InChI: InChI=1S/C11H19N5O2/c1-9-6-15(7-11(9,2)18)10(17)4-3-5-16-8-12-13-14-16/h8-9,18H,3-7H2,1-2H3/t9-,11+/m1/s1
• InChIKey: IUVPMRUEECQRPT-KOLCDFICSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]-4-(1H-1,2,3,4-tetrazol-1-yl)butan-1-one
• IUPAC Traditional name: 1-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]-4-(1,2,3,4-tetrazol-1-yl)butan-1-one
• Synonyms: (3R*,4R*)-3,4-dimethyl-1-[4-(1H-tetrazol-1-yl)butanoyl]-3-pyrrolidinol

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: -0.65
• LOG S: -1.8
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 4
• H Acceptors: 5
• H Donor: 1

JChem

• Molar Refractivity: 78.6027 cm^3
• Polarizability: 24.996029 Å^3
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 14.369442
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.9852218
• LogD (pH = 7.4): -0.9852215
• Log P: -0.98522145