1-{1-methyl-4-[3-(methylsulfanyl)butyl]-1,4,9-triazaspiro[5.5]undecan-9-yl}pentan-1-one

• ChemBase编号: 789539
• 分子式: C19H37N3OS
• 平均质量: 355.58158
• 单一同位素质量: 355.26573382
• SMILES: C12(N(CCN(C2)CCC(SC)C)C)CCN(C(=O)CCCC)CC1
• Canonical SMILES: CCCCC(=O)N1CCC2(CC1)CN(CCC(SC)C)CCN2C
• InChI: InChI=1S/C19H37N3OS/c1-5-6-7-18(23)22-12-9-19(10-13-22)16-21(15-14-20(19)3)11-8-17(2)24-4/h17H,5-16H2,1-4H3
• InChIKey: IYNHKWYSOCSIKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-methyl-4-[3-(methylsulfanyl)butyl]-1,4,9-triazaspiro[5.5]undecan-9-yl}pentan-1-one
• IUPAC传统名: 1-{1-methyl-4-[3-(methylsulfanyl)butyl]-1,4,9-triazaspiro[5.5]undecan-9-yl}pentan-1-one
• 别名: 1-methyl-4-[3-(methylthio)butyl]-9-pentanoyl-1,4,9-triazaspiro[5.5]undecane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.2540519
• LogD (pH = 7.4): 0.06574938
• Log P: 2.1254647
• 摩尔折射率: 105.7843 cm^3
• 极化性: 41.595245 Å^3
• 极化表面积: 26.79 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: 3
• 质子供体: 0
• Log P: 2.81
• LOG S: -4.19
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 7