9-[(1-ethyl-1H-pyrazol-5-yl)sulfonyl]-5-methoxy-1-oxa-9-azaspiro[5.5]undecane

• ChemBase编号: 323310
• 分子式: C15H25N3O4S
• 平均质量: 343.4417
• 单一同位素质量: 343.1565773
• SMILES: S(=O)(=O)(c1n(ncc1)CC)N1CCC2(CC1)OCCCC2OC
• Canonical SMILES: COC1CCCOC21CCN(CC2)S(=O)(=O)c1ccnn1CC
• InChI: InChI=1S/C15H25N3O4S/c1-3-18-14(6-9-16-18)23(19,20)17-10-7-15(8-11-17)13(21-2)5-4-12-22-15/h6,9,13H,3-5,7-8,10-12H2,1-2H3
• InChIKey: MLPAOYDIUVMULG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(1-ethyl-1H-pyrazol-5-yl)sulfonyl]-5-methoxy-1-oxa-9-azaspiro[5.5]undecane
• IUPAC传统名: 9-(2-ethylpyrazol-3-ylsulfonyl)-5-methoxy-1-oxa-9-azaspiro[5.5]undecane
• 别名: 9-[(1-ethyl-1H-pyrazol-5-yl)sulfonyl]-5-methoxy-1-oxa-9-azaspiro[5.5]undecane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.20412919
• LogD (pH = 7.4): 0.20413154
• Log P: 0.20413157
• 摩尔折射率: 97.5344 cm^3
• 极化性: 34.453823 Å^3
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.76
• LOG S: -2.35
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 3