(3R,4R)-3-cyclopropyl-4-methyl-1-{2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl}pyrrolidin-3-ol

• ChemBase ID: 724029
• Molecular Formular: C15H19NO4S
• Molecular Mass: 309.38066
• Monoisotopic Mass: 309.10347909
• SMILES: c1(c2c(cs1)OCCO2)C(=O)N1C[C@]([C@@H](C1)C)(C1CC1)O
• Canonical SMILES: C[C@@H]1CN(C[C@@]1(O)C1CC1)C(=O)c1scc2c1OCCO2
• InChI: InChI=1S/C15H19NO4S/c1-9-6-16(8-15(9,18)10-2-3-10)14(17)13-12-11(7-21-13)19-4-5-20-12/h7,9-10,18H,2-6,8H2,1H3/t9-,15+/m1/s1
• InChIKey: ZOWZVUUSFZLRJE-PSLIRLAXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-3-cyclopropyl-4-methyl-1-{2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl}pyrrolidin-3-ol
• IUPAC Traditional name: (3R,4R)-3-cyclopropyl-4-methyl-1-{2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl}pyrrolidin-3-ol
• Synonyms: (3R*,4R*)-3-cyclopropyl-1-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-ylcarbonyl)-4-methylpyrrolidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.933765
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1390215
• LogD (pH = 7.4): 1.1390214
• Log P: 1.1390215
• Molar Refractivity: 77.884 cm^3
• Polarizability: 30.125633 Å^3
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.7
• LOG S: -2.91
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 2