[(3R,4R)-1-[2-(methylsulfanyl)-1,3-thiazole-4-carbonyl]-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol

• ChemBase ID: 496287
• Molecular Formular: C15H23N3O3S2
• Molecular Mass: 357.49142
• Monoisotopic Mass: 357.11808361
• SMILES: c1(nc(sc1)SC)C(=O)N1C[C@H]([C@H](C1)CO)CN1CCOCC1
• Canonical SMILES: CSc1scc(n1)C(=O)N1C[C@H]([C@H](C1)CO)CN1CCOCC1
• InChI: InChI=1S/C15H23N3O3S2/c1-22-15-16-13(10-23-15)14(20)18-7-11(12(8-18)9-19)6-17-2-4-21-5-3-17/h10-12,19H,2-9H2,1H3/t11-,12-/m1/s1
• InChIKey: XIYUFRYZCDULFT-VXGBXAGGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3R,4R)-1-[2-(methylsulfanyl)-1,3-thiazole-4-carbonyl]-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC Traditional name: [(3R,4R)-1-[2-(methylsulfanyl)-1,3-thiazole-4-carbonyl]-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol
• Synonyms: [(3R*,4R*)-1-{[2-(methylthio)-1,3-thiazol-4-yl]carbonyl}-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.417322
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.0835793
• LogD (pH = 7.4): 0.30682865
• Log P: 0.46409392
• Molar Refractivity: 92.9437 cm^3
• Polarizability: 35.743652 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: -1.43
• LOG S: -1.9
• Polar Surface Area: 65.9 Å^2
• Rotatable Bonds: 5