(3R)-1-(2,3-dihydro-1,4-benzodioxine-6-sulfonyl)-3,4,4-trimethylpyrrolidin-3-ol

• ChemBase ID: 520010
• Molecular Formular: C15H21NO5S
• Molecular Mass: 327.39594
• Monoisotopic Mass: 327.11404378
• SMILES: S(=O)(=O)(N1C[C@@](C(C1)(C)C)(O)C)c1cc2c(OCCO2)cc1
• Canonical SMILES: O=S(=O)(N1C[C@](C(C1)(C)C)(C)O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C15H21NO5S/c1-14(2)9-16(10-15(14,3)17)22(18,19)11-4-5-12-13(8-11)21-7-6-20-12/h4-5,8,17H,6-7,9-10H2,1-3H3/t15-/m0/s1
• InChIKey: PQWBYCSCFLQPMJ-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R)-1-(2,3-dihydro-1,4-benzodioxine-6-sulfonyl)-3,4,4-trimethylpyrrolidin-3-ol
• IUPAC Traditional name: (3R)-1-(2,3-dihydro-1,4-benzodioxine-6-sulfonyl)-3,4,4-trimethylpyrrolidin-3-ol
• Synonyms: (3R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3,4,4-trimethyl-3-pyrrolidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.124642
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.050113
• LogD (pH = 7.4): 1.0501128
• Log P: 1.050113
• Molar Refractivity: 81.2231 cm^3
• Polarizability: 32.76005 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.63
• LOG S: -3.83
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 1