2-methyl-9-[(2-oxo-2,3-dihydro-1,3-benzoxazol-5-yl)sulfonyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 330901
• Molecular Formular: C17H21N3O5S
• Molecular Mass: 379.43074
• Monoisotopic Mass: 379.12019179
• SMILES: S(=O)(=O)(N1CCC2(CN(C(=O)CC2)C)CC1)c1cc2[nH]c(=O)oc2cc1
• Canonical SMILES: O=C1CCC2(CN1C)CCN(CC2)S(=O)(=O)c1ccc2c(c1)[nH]c(=O)o2
• InChI: InChI=1S/C17H21N3O5S/c1-19-11-17(5-4-15(19)21)6-8-20(9-7-17)26(23,24)12-2-3-14-13(10-12)18-16(22)25-14/h2-3,10H,4-9,11H2,1H3,(H,18,22)
• InChIKey: CSGMSMYLLXNGQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-9-[(2-oxo-2,3-dihydro-1,3-benzoxazol-5-yl)sulfonyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-methyl-9-(2-oxo-3H-1,3-benzoxazol-5-ylsulfonyl)-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-methyl-9-[(2-oxo-2,3-dihydro-1,3-benzoxazol-5-yl)sulfonyl]-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.309536
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.26948878
• LogD (pH = 7.4): 0.26450324
• Log P: 0.26955286
• Molar Refractivity: 95.3776 cm^3
• Polarizability: 36.868828 Å^3
• Polar Surface Area: 96.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.59
• LOG S: -2.47
• Polar Surface Area: 103.69 Å^2
• Rotatable Bonds: 1