3-methyl-7-[2-(3-oxo-2,3-dihydro-1,2-benzothiazol-2-yl)acetyl]-1-oxa-3,7-diazaspiro[4.5]decan-2-one

• ChemBase ID: 492575
• Molecular Formular: C17H19N3O4S
• Molecular Mass: 361.41546
• Monoisotopic Mass: 361.1096271
• SMILES: n1(c(=O)c2c(s1)cccc2)CC(=O)N1CC2(OC(=O)N(C2)C)CCC1
• Canonical SMILES: O=C(N1CCCC2(C1)OC(=O)N(C2)C)Cn1sc2c(c1=O)cccc2
• InChI: InChI=1S/C17H19N3O4S/c1-18-10-17(24-16(18)23)7-4-8-19(11-17)14(21)9-20-15(22)12-5-2-3-6-13(12)25-20/h2-3,5-6H,4,7-11H2,1H3
• InChIKey: YCIOBCSIELVAFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-7-[2-(3-oxo-2,3-dihydro-1,2-benzothiazol-2-yl)acetyl]-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• IUPAC Traditional name: 3-methyl-7-[2-(3-oxo-1,2-benzothiazol-2-yl)acetyl]-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• Synonyms: 3-methyl-7-[(3-oxo-1,2-benzisothiazol-2(3H)-yl)acetyl]-1-oxa-3,7-diazaspiro[4.5]decan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.999228
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.78263944
• LogD (pH = 7.4): 0.78263944
• Log P: 0.78263944
• Molar Refractivity: 91.1511 cm^3
• Polarizability: 35.62539 Å^3
• Polar Surface Area: 70.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.27
• LOG S: -2.92
• Polar Surface Area: 71.85 Å^2
• Rotatable Bonds: 2