N-(4-methyl-1,3-benzothiazol-2-yl)-2-{2-oxo-1-oxa-3,8-diazaspiro[4.6]undecan-8-yl}acetamide

• ChemBase ID: 442354
• Molecular Formular: C18H22N4O3S
• Molecular Mass: 374.45728
• Monoisotopic Mass: 374.14126158
• SMILES: c1(nc2c(s1)cccc2C)NC(=O)CN1CCC2(OC(=O)NC2)CCC1
• Canonical SMILES: O=C1NCC2(O1)CCCN(CC2)CC(=O)Nc1nc2c(s1)cccc2C
• InChI: InChI=1S/C18H22N4O3S/c1-12-4-2-5-13-15(12)21-16(26-13)20-14(23)10-22-8-3-6-18(7-9-22)11-19-17(24)25-18/h2,4-5H,3,6-11H2,1H3,(H,19,24)(H,20,21,23)
• InChIKey: LASRIBYSXZUOAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-methyl-1,3-benzothiazol-2-yl)-2-{2-oxo-1-oxa-3,8-diazaspiro[4.6]undecan-8-yl}acetamide
• IUPAC Traditional name: N-(4-methyl-1,3-benzothiazol-2-yl)-2-{2-oxo-1-oxa-3,8-diazaspiro[4.6]undecan-8-yl}acetamide
• Synonyms: N-(4-methyl-1,3-benzothiazol-2-yl)-2-(2-oxo-1-oxa-3,8-diazaspiro[4.6]undec-8-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.614536
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.8636114
• LogD (pH = 7.4): 2.217382
• Log P: 2.359274
• Molar Refractivity: 98.9496 cm^3
• Polarizability: 38.998455 Å^3
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.95
• LOG S: -4.45
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 3