6-{2,7-diazaspiro[4.5]decane-2-sulfonyl}-3,4-dihydro-2H-1,4-benzoxazin-3-one

• ChemBase ID: 330820
• Molecular Formular: C16H21N3O4S
• Molecular Mass: 351.42064
• Monoisotopic Mass: 351.12527717
• SMILES: S(=O)(=O)(N1CC2(CC1)CNCCC2)c1cc2NC(=O)COc2cc1
• Canonical SMILES: O=C1COc2c(N1)cc(cc2)S(=O)(=O)N1CCC2(C1)CCCNC2
• InChI: InChI=1S/C16H21N3O4S/c20-15-9-23-14-3-2-12(8-13(14)18-15)24(21,22)19-7-5-16(11-19)4-1-6-17-10-16/h2-3,8,17H,1,4-7,9-11H2,(H,18,20)
• InChIKey: NWNPYJNITJGPOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{2,7-diazaspiro[4.5]decane-2-sulfonyl}-3,4-dihydro-2H-1,4-benzoxazin-3-one
• IUPAC Traditional name: 6-{2,7-diazaspiro[4.5]decane-2-sulfonyl}-2,4-dihydro-1,4-benzoxazin-3-one
• Synonyms: 6-(2,7-diazaspiro[4.5]dec-2-ylsulfonyl)-2H-1,4-benzoxazin-3(4H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.3903055
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.2515423
• LogD (pH = 7.4): -2.6351302
• Log P: -0.22664025
• Molar Refractivity: 90.2633 cm^3
• Polarizability: 35.29246 Å^3
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.64
• LOG S: -2.31
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 1