(3S,4S)-1-[(6-methyl-2H-1,3-benzodioxol-5-yl)methyl]-4-(morpholin-4-yl)pyrrolidin-3-ol

• ChemBase ID: 321177
• Molecular Formular: C17H24N2O4
• Molecular Mass: 320.38346
• Monoisotopic Mass: 320.17360726
• SMILES: N1(C[C@@H]([C@H](C1)O)N1CCOCC1)Cc1cc2c(cc1C)OCO2
• Canonical SMILES: O[C@H]1CN(C[C@@H]1N1CCOCC1)Cc1cc2OCOc2cc1C
• InChI: InChI=1S/C17H24N2O4/c1-12-6-16-17(23-11-22-16)7-13(12)8-18-9-14(15(20)10-18)19-2-4-21-5-3-19/h6-7,14-15,20H,2-5,8-11H2,1H3/t14-,15-/m0/s1
• InChIKey: XVMAGVALZSMZFB-GJZGRUSLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-[(6-methyl-2H-1,3-benzodioxol-5-yl)methyl]-4-(morpholin-4-yl)pyrrolidin-3-ol
• IUPAC Traditional name: (3S,4S)-1-[(6-methyl-2H-1,3-benzodioxol-5-yl)methyl]-4-(morpholin-4-yl)pyrrolidin-3-ol
• Synonyms: (3S*,4S*)-1-[(6-methyl-1,3-benzodioxol-5-yl)methyl]-4-(4-morpholinyl)-3-pyrrolidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.1846895
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.5478942
• LogD (pH = 7.4): 0.23080577
• Log P: 1.1093487
• Molar Refractivity: 86.1661 cm^3
• Polarizability: 34.04847 Å^3
• Polar Surface Area: 54.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.63
• LOG S: 0.15
• Polar Surface Area: 54.4 Å^2
• Rotatable Bonds: 3