8-(1-methanesulfonylpropan-2-yl)-3-(2-phenylethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 459865
• 分子式: C19H28N2O4S
• 平均质量: 380.50162
• 单一同位素质量: 380.17697839
• SMILES: C1(=O)N(CC2(O1)CCN(C(CS(=O)(=O)C)C)CC2)CCc1ccccc1
• Canonical SMILES: CC(N1CCC2(CC1)CN(C(=O)O2)CCc1ccccc1)CS(=O)(=O)C
• InChI: InChI=1S/C19H28N2O4S/c1-16(14-26(2,23)24)20-12-9-19(10-13-20)15-21(18(22)25-19)11-8-17-6-4-3-5-7-17/h3-7,16H,8-15H2,1-2H3
• InChIKey: ZKQOIWXUIGZTKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(1-methanesulfonylpropan-2-yl)-3-(2-phenylethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-(1-methanesulfonylpropan-2-yl)-3-(2-phenylethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-[1-methyl-2-(methylsulfonyl)ethyl]-3-(2-phenylethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.47263062
• LogD (pH = 7.4): 0.8095134
• Log P: 0.9248067
• 摩尔折射率: 101.1084 cm^3
• 极化性: 40.42806 Å^3
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.23
• LOG S: -2.87
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 6