(3R,4R)-1-cyclobutanecarbonyl-4-({2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}amino)pyrrolidin-3-ol

• ChemBase ID: 454079
• Molecular Formular: C13H22N6O2S
• Molecular Mass: 326.41778
• Monoisotopic Mass: 326.15249497
• SMILES: N1(C(=O)C2CCC2)C[C@H]([C@@H](C1)O)NCCSc1n(nnn1)C
• Canonical SMILES: O[C@@H]1CN(C[C@H]1NCCSc1nnnn1C)C(=O)C1CCC1
• InChI: InChI=1S/C13H22N6O2S/c1-18-13(15-16-17-18)22-6-5-14-10-7-19(8-11(10)20)12(21)9-3-2-4-9/h9-11,14,20H,2-8H2,1H3/t10-,11-/m1/s1
• InChIKey: MWSUMHMDWFEMQV-GHMZBOCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-1-cyclobutanecarbonyl-4-({2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}amino)pyrrolidin-3-ol
• IUPAC Traditional name: (3R,4R)-1-cyclobutanecarbonyl-4-({2-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}amino)pyrrolidin-3-ol
• Synonyms: (3R*,4R*)-1-(cyclobutylcarbonyl)-4-({2-[(1-methyl-1H-tetrazol-5-yl)thio]ethyl}amino)-3-pyrrolidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.173041
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.7936742
• LogD (pH = 7.4): -1.0620733
• Log P: -0.23109905
• Molar Refractivity: 96.6486 cm^3
• Polarizability: 32.47116 Å^3
• Polar Surface Area: 96.17 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.64
• LOG S: -2.34
• Polar Surface Area: 96.17 Å^2
• Rotatable Bonds: 6