8-{[4-chloro-2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}-1,3-dioxa-8-azaspiro[4.5]decan-2-one

• ChemBase ID: 821700
• Molecular Formular: C15H20ClN3O3S
• Molecular Mass: 357.8556
• Monoisotopic Mass: 357.0913902
• SMILES: n1c(sc(c1Cl)CN1CCC2(OC(=O)OC2)CC1)N1CCCC1
• Canonical SMILES: O=C1OCC2(O1)CCN(CC2)Cc1sc(nc1Cl)N1CCCC1
• InChI: InChI=1S/C15H20ClN3O3S/c16-12-11(23-13(17-12)19-5-1-2-6-19)9-18-7-3-15(4-8-18)10-21-14(20)22-15/h1-10H2
• InChIKey: CRRUOSWOUWUXIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-{[4-chloro-2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}-1,3-dioxa-8-azaspiro[4.5]decan-2-one
• IUPAC Traditional name: 8-{[4-chloro-2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}-1,3-dioxa-8-azaspiro[4.5]decan-2-one
• Synonyms: 8-[(4-chloro-2-pyrrolidin-1-yl-1,3-thiazol-5-yl)methyl]-1,3-dioxa-8-azaspiro[4.5]decan-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.94920045
• LogD (pH = 7.4): 2.5501537
• Log P: 2.858908
• Molar Refractivity: 89.3222 cm^3
• Polarizability: 34.220608 Å^3
• Polar Surface Area: 54.9 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.6
• LOG S: -1.31
• Polar Surface Area: 54.9 Å^2
• Rotatable Bonds: 3