2-(2-methoxyethyl)-9-[(5-methyl-1,2-oxazol-4-yl)sulfonyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 456105
• 分子式: C16H25N3O5S
• 平均质量: 371.4518
• 单一同位素质量: 371.15149192
• SMILES: S(=O)(=O)(c1c(onc1)C)N1CCC2(CN(C(=O)CC2)CCOC)CC1
• Canonical SMILES: COCCN1CC2(CCN(CC2)S(=O)(=O)c2cnoc2C)CCC1=O
• InChI: InChI=1S/C16H25N3O5S/c1-13-14(11-17-24-13)25(21,22)19-7-5-16(6-8-19)4-3-15(20)18(12-16)9-10-23-2/h11H,3-10,12H2,1-2H3
• InChIKey: JJFDCCVYFRUXIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methoxyethyl)-9-[(5-methyl-1,2-oxazol-4-yl)sulfonyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(2-methoxyethyl)-9-(5-methyl-1,2-oxazol-4-ylsulfonyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-(2-methoxyethyl)-9-[(5-methylisoxazol-4-yl)sulfonyl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.571697
• LogD (pH = 7.4): -0.57169676
• Log P: -0.5716967
• 摩尔折射率: 92.8066 cm^3
• 极化性: 36.05234 Å^3
• 极化表面积: 92.95 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: 6
• 质子供体: 0
• Log P: -0.03
• LOG S: -3.19
• 极化表面积: 92.95 Å^2
• 可自由旋转的化学键: 4