8-[(4-methyl-3,4-dihydro-2H-1,4-benzoxazin-7-yl)sulfonyl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 615906
• 分子式: C17H23N3O4S
• 平均质量: 365.44722
• 单一同位素质量: 365.14092723
• SMILES: S(=O)(=O)(N1CCC2(CC(=O)NC2)CC1)c1cc2c(N(CCO2)C)cc1
• Canonical SMILES: O=C1NCC2(C1)CCN(CC2)S(=O)(=O)c1ccc2c(c1)OCCN2C
• InChI: InChI=1S/C17H23N3O4S/c1-19-8-9-24-15-10-13(2-3-14(15)19)25(22,23)20-6-4-17(5-7-20)11-16(21)18-12-17/h2-3,10H,4-9,11-12H2,1H3,(H,18,21)
• InChIKey: WNJJCOFMYQDIRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(4-methyl-3,4-dihydro-2H-1,4-benzoxazin-7-yl)sulfonyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-ylsulfonyl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-[(4-methyl-3,4-dihydro-2H-1,4-benzoxazin-7-yl)sulfonyl]-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• Acid pKa: 13.546623
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.021774605
• LogD (pH = 7.4): 0.0217747
• Log P: 0.02177498
• 摩尔折射率: 94.5965 cm^3
• 极化性: 36.76443 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.73
• LOG S: -2.49
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 1