2-(3-fluorobenzenesulfonyl)-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 444888
• 分子式: C17H23FN2O4S
• 平均质量: 370.4389232
• 单一同位素质量: 370.13625645
• SMILES: S(=O)(=O)(N1CC2(C(=O)N(CCC2)CCOC)CC1)c1cc(F)ccc1
• Canonical SMILES: COCCN1CCCC2(C1=O)CCN(C2)S(=O)(=O)c1cccc(c1)F
• InChI: InChI=1S/C17H23FN2O4S/c1-24-11-10-19-8-3-6-17(16(19)21)7-9-20(13-17)25(22,23)15-5-2-4-14(18)12-15/h2,4-5,12H,3,6-11,13H2,1H3
• InChIKey: MLRJDDUZNVUXIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-fluorobenzenesulfonyl)-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-(3-fluorobenzenesulfonyl)-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[(3-fluorophenyl)sulfonyl]-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0742639
• LogD (pH = 7.4): 1.0742642
• Log P: 1.0742642
• 摩尔折射率: 91.8821 cm^3
• 极化性: 36.075447 Å^3
• 极化表面积: 66.92 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: 4
• 质子供体: 0
• Log P: 2.06
• LOG S: -3.66
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 4