(3R,4R)-1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-3,4-dimethylpyrrolidin-3-ol

• ChemBase ID: 443703
• Molecular Formular: C15H19NO4
• Molecular Mass: 277.31566
• Monoisotopic Mass: 277.13140809
• SMILES: N1(C(=O)c2cc3c(OCCO3)cc2)C[C@@]([C@@H](C1)C)(O)C
• Canonical SMILES: C[C@@H]1CN(C[C@]1(C)O)C(=O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C15H19NO4/c1-10-8-16(9-15(10,2)18)14(17)11-3-4-12-13(7-11)20-6-5-19-12/h3-4,7,10,18H,5-6,8-9H2,1-2H3/t10-,15+/m1/s1
• InChIKey: ZMNXJSWVPFQZTD-BMIGLBTASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-3,4-dimethylpyrrolidin-3-ol
• IUPAC Traditional name: (3R,4R)-1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-3,4-dimethylpyrrolidin-3-ol
• Synonyms: (3R*,4R*)-1-(2,3-dihydro-1,4-benzodioxin-6-ylcarbonyl)-3,4-dimethyl-3-pyrrolidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.368808
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.80237067
• LogD (pH = 7.4): 0.8023708
• Log P: 0.80237085
• Molar Refractivity: 73.8007 cm^3
• Polarizability: 28.443398 Å^3
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.26
• LOG S: -2.3
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 1