2-(dimethyl-1,3-thiazol-5-yl)-1-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]ethan-1-one

• ChemBase ID: 866171
• Molecular Formular: C17H27N3O3S
• Molecular Mass: 353.47958
• Monoisotopic Mass: 353.17731274
• SMILES: N1(C(=O)Cc2sc(nc2C)C)C[C@H]([C@H](C1)CO)CN1CCOCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCOCC1)C(=O)Cc1sc(nc1C)C
• InChI: InChI=1S/C17H27N3O3S/c1-12-16(24-13(2)18-12)7-17(22)20-9-14(15(10-20)11-21)8-19-3-5-23-6-4-19/h14-15,21H,3-11H2,1-2H3/t14-,15-/m1/s1
• InChIKey: LIJHRFCAVIGUCH-HUUCEWRRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(dimethyl-1,3-thiazol-5-yl)-1-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-(dimethyl-1,3-thiazol-5-yl)-1-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]ethanone
• Synonyms: [(3R*,4R*)-1-[(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]-4-(4-morpholinylmethyl)-3-pyrrolidinyl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.417339
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.52224
• LogD (pH = 7.4): -1.0607696
• Log P: -0.86718386
• Molar Refractivity: 93.9512 cm^3
• Polarizability: 36.360672 Å^3
• Polar Surface Area: 65.9 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.65
• LOG S: -2.53
• Polar Surface Area: 65.9 Å^2
• Rotatable Bonds: 5