(3S,4S)-1-(1,3-benzothiazol-2-yl)-4-(morpholin-4-yl)pyrrolidin-3-ol

• ChemBase ID: 542185
• Molecular Formular: C15H19N3O2S
• Molecular Mass: 305.39526
• Monoisotopic Mass: 305.11979786
• SMILES: c1(N2C[C@@H]([C@H](C2)O)N2CCOCC2)nc2c(s1)cccc2
• Canonical SMILES: O[C@H]1CN(C[C@@H]1N1CCOCC1)c1nc2c(s1)cccc2
• InChI: InChI=1S/C15H19N3O2S/c19-13-10-18(9-12(13)17-5-7-20-8-6-17)15-16-11-3-1-2-4-14(11)21-15/h1-4,12-13,19H,5-10H2/t12-,13-/m0/s1
• InChIKey: WLJDYWPWVDTSCV-STQMWFEESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.166444
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.1111705
• LogD (pH = 7.4): 1.9315172
• Log P: 1.9638169
• Molar Refractivity: 81.7879 cm^3
• Polarizability: 32.86276 Å^3
• Polar Surface Area: 48.83 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: 0.24
• LOG S: -0.62
• Polar Surface Area: 48.83 Å^2
• Rotatable Bonds: 2