2-butyl-8-[(5-methyl-1,2-oxazol-4-yl)sulfonyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 369566
• 分子式: C17H27N3O4S
• 平均质量: 369.47898
• 单一同位素质量: 369.17222736
• SMILES: S(=O)(=O)(c1c(onc1)C)N1CC2(CN(C(=O)CC2)CCCC)CCC1
• Canonical SMILES: CCCCN1CC2(CCCN(C2)S(=O)(=O)c2cnoc2C)CCC1=O
• InChI: InChI=1S/C17H27N3O4S/c1-3-4-9-19-12-17(8-6-16(19)21)7-5-10-20(13-17)25(22,23)15-11-18-24-14(15)2/h11H,3-10,12-13H2,1-2H3
• InChIKey: UNIJDTLCOKTNQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-butyl-8-[(5-methyl-1,2-oxazol-4-yl)sulfonyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-butyl-8-(5-methyl-1,2-oxazol-4-ylsulfonyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-butyl-8-[(5-methyl-4-isoxazolyl)sulfonyl]-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.95508486
• LogD (pH = 7.4): 0.9550853
• Log P: 0.9550853
• 摩尔折射率: 95.4827 cm^3
• 极化性: 37.139133 Å^3
• 极化表面积: 83.72 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.72
• LOG S: -3.36
• 极化表面积: 83.72 Å^2
• 可自由旋转的化学键: 4