9-(2-methoxyethyl)-N,N,1-trimethyl-10-oxo-1,4,9-triazaspiro[5.6]dodecane-4-sulfonamide

• ChemBase编号: 654607
• 分子式: C15H30N4O4S
• 平均质量: 362.4881
• 单一同位素质量: 362.19877646
• SMILES: S(=O)(=O)(N1CC2(N(CC1)C)CCN(C(=O)CC2)CCOC)N(C)C
• Canonical SMILES: COCCN1CCC2(CCC1=O)CN(CCN2C)S(=O)(=O)N(C)C
• InChI: InChI=1S/C15H30N4O4S/c1-16(2)24(21,22)19-10-9-17(3)15(13-19)6-5-14(20)18(8-7-15)11-12-23-4/h5-13H2,1-4H3
• InChIKey: PWJPQXAOEDSQQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(2-methoxyethyl)-N,N,1-trimethyl-10-oxo-1,4,9-triazaspiro[5.6]dodecane-4-sulfonamide
• IUPAC传统名: 9-(2-methoxyethyl)-N,N,1-trimethyl-10-oxo-1,4,9-triazaspiro[5.6]dodecane-4-sulfonamide
• 别名: 9-(2-methoxyethyl)-N,N,1-trimethyl-10-oxo-1,4,9-triazaspiro[5.6]dodecane-4-sulfonamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -3.330907
• LogD (pH = 7.4): -1.9385751
• Log P: -1.7804183
• 摩尔折射率: 93.1328 cm^3
• 极化性: 37.23092 Å^3
• 极化表面积: 73.4 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: -1.18
• LOG S: -2.15
• 极化表面积: 73.4 Å^2
• 可自由旋转的化学键: 3