(3R,4R)-3-cyclopropyl-4-methyl-1-(pyrrolidine-1-sulfonyl)pyrrolidin-3-ol

• ChemBase ID: 672516
• Molecular Formular: C12H22N2O3S
• Molecular Mass: 274.37968
• Monoisotopic Mass: 274.13511357
• SMILES: S(=O)(=O)(N1C[C@]([C@@H](C1)C)(C1CC1)O)N1CCCC1
• Canonical SMILES: C[C@@H]1CN(C[C@@]1(O)C1CC1)S(=O)(=O)N1CCCC1
• InChI: InChI=1S/C12H22N2O3S/c1-10-8-14(9-12(10,15)11-4-5-11)18(16,17)13-6-2-3-7-13/h10-11,15H,2-9H2,1H3/t10-,12+/m1/s1
• InChIKey: MKADFVPNLFHNSX-PWSUYJOCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-3-cyclopropyl-4-methyl-1-(pyrrolidine-1-sulfonyl)pyrrolidin-3-ol
• IUPAC Traditional name: (3R,4R)-3-cyclopropyl-4-methyl-1-(pyrrolidine-1-sulfonyl)pyrrolidin-3-ol
• Synonyms: (3R*,4R*)-3-cyclopropyl-4-methyl-1-(1-pyrrolidinylsulfonyl)-3-pyrrolidinol

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 13.899191
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.2490336
• LogD (pH = 7.4): -0.24903293
• Log P: -0.2490328
• Molar Refractivity: 69.0763 cm^3
• Polarizability: 28.149906 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 1
• H Acceptors: 3
• H Donor: 1
• Log P: -0.97
• LOG S: -1.68