[(3R,4R)-1-(5-methyl-1,3-thiazole-4-carbonyl)-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol

• ChemBase ID: 314992
• Molecular Formular: C15H23N3O3S
• Molecular Mass: 325.42642
• Monoisotopic Mass: 325.14601261
• SMILES: c1(C(=O)N2C[C@H]([C@H](C2)CO)CN2CCOCC2)ncsc1C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCOCC1)C(=O)c1ncsc1C
• InChI: InChI=1S/C15H23N3O3S/c1-11-14(16-10-22-11)15(20)18-7-12(13(8-18)9-19)6-17-2-4-21-5-3-17/h10,12-13,19H,2-9H2,1H3/t12-,13-/m1/s1
• InChIKey: GELNCQQTPMFFAB-CHWSQXEVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3R,4R)-1-(5-methyl-1,3-thiazole-4-carbonyl)-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC Traditional name: [(3R,4R)-1-(5-methyl-1,3-thiazole-4-carbonyl)-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol
• Synonyms: [(3R*,4R*)-1-[(5-methyl-1,3-thiazol-4-yl)carbonyl]-4-(4-morpholinylmethyl)-3-pyrrolidinyl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.417322
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.7665254
• LogD (pH = 7.4): -0.36501005
• Log P: -0.20251241
• Molar Refractivity: 85.7678 cm^3
• Polarizability: 32.587593 Å^3
• Polar Surface Area: 65.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -1.38
• LOG S: -1.71
• Polar Surface Area: 65.9 Å^2
• Rotatable Bonds: 4