(3S,4S)-1-(2H-1,3-benzodioxol-4-ylmethyl)-4-(morpholin-4-yl)pyrrolidin-3-ol

• ChemBase ID: 833769
• Molecular Formular: C16H22N2O4
• Molecular Mass: 306.35688
• Monoisotopic Mass: 306.15795719
• SMILES: N1(C[C@@H]([C@H](C1)O)N1CCOCC1)Cc1c2OCOc2ccc1
• Canonical SMILES: O[C@H]1CN(C[C@@H]1N1CCOCC1)Cc1cccc2c1OCO2
• InChI: InChI=1S/C16H22N2O4/c19-14-10-17(9-13(14)18-4-6-20-7-5-18)8-12-2-1-3-15-16(12)22-11-21-15/h1-3,13-14,19H,4-11H2/t13-,14-/m0/s1
• InChIKey: CKSHEGOWXLFHJQ-KBPBESRZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 14.184679
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.738091
• LogD (pH = 7.4): 0.0077755903
• Log P: 0.5959273
• Molar Refractivity: 81.1249 cm^3
• Polarizability: 32.28772 Å^3
• Polar Surface Area: 54.4 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 3
• H Acceptors: 6
• H Donor: 1
• Log P: 1.19
• LOG S: 0.32
• Polar Surface Area: 54.4 Å^2