9-(2-methoxyethyl)-1-methyl-4-[3-(methylsulfanyl)propyl]-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 618701
• 分子式: C17H33N3O2S
• 平均质量: 343.52782
• 单一同位素质量: 343.22934831
• SMILES: C12(N(CCN(C1)CCCSC)C)CCN(C(=O)CC2)CCOC
• Canonical SMILES: COCCN1CCC2(CCC1=O)CN(CCCSC)CCN2C
• InChI: InChI=1S/C17H33N3O2S/c1-18-10-11-19(8-4-14-23-3)15-17(18)6-5-16(21)20(9-7-17)12-13-22-2/h4-15H2,1-3H3
• InChIKey: CIGAHWOMZQPKKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(2-methoxyethyl)-1-methyl-4-[3-(methylsulfanyl)propyl]-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 9-(2-methoxyethyl)-1-methyl-4-[3-(methylsulfanyl)propyl]-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 9-(2-methoxyethyl)-1-methyl-4-[3-(methylthio)propyl]-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.8124936
• LogD (pH = 7.4): -1.3658068
• Log P: 0.5145872
• 摩尔折射率: 98.5298 cm^3
• 极化性: 38.59654 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.88
• LOG S: -2.46
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 7