6-({8-methyl-2,8-diazaspiro[4.5]decan-2-yl}sulfonyl)-2,3-dihydro-1,3-benzoxazol-2-one

• ChemBase ID: 348117
• Molecular Formular: C16H21N3O4S
• Molecular Mass: 351.42064
• Monoisotopic Mass: 351.12527717
• SMILES: S(=O)(=O)(N1CC2(CC1)CCN(CC2)C)c1cc2oc(=O)[nH]c2cc1
• Canonical SMILES: CN1CCC2(CC1)CCN(C2)S(=O)(=O)c1ccc2c(c1)oc(=O)[nH]2
• InChI: InChI=1S/C16H21N3O4S/c1-18-7-4-16(5-8-18)6-9-19(11-16)24(21,22)12-2-3-13-14(10-12)23-15(20)17-13/h2-3,10H,4-9,11H2,1H3,(H,17,20)
• InChIKey: AIOQTGMROJTARV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-({8-methyl-2,8-diazaspiro[4.5]decan-2-yl}sulfonyl)-2,3-dihydro-1,3-benzoxazol-2-one
• IUPAC Traditional name: 6-{8-methyl-2,8-diazaspiro[4.5]decan-2-ylsulfonyl}-3H-1,3-benzoxazol-2-one
• Synonyms: 6-[(8-methyl-2,8-diazaspiro[4.5]dec-2-yl)sulfonyl]-1,3-benzoxazol-2(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.311976
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.1284523
• LogD (pH = 7.4): -0.3897643
• Log P: 0.4634719
• Molar Refractivity: 91.1511 cm^3
• Polarizability: 35.28549 Å^3
• Polar Surface Area: 78.95 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: 1.0
• LOG S: -1.61
• Polar Surface Area: 86.62 Å^2
• Rotatable Bonds: 1