N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-1,9-dioxaspiro[5.5]undecan-4-amine

• ChemBase编号: 350411
• 分子式: C16H26N2O2S
• 平均质量: 310.45484
• 单一同位素质量: 310.17149908
• SMILES: n1c(c(sc1)CCN(C1CC2(OCC1)CCOCC2)C)C
• Canonical SMILES: CN(C1CCOC2(C1)CCOCC2)CCc1scnc1C
• InChI: InChI=1S/C16H26N2O2S/c1-13-15(21-12-17-13)3-7-18(2)14-4-8-20-16(11-14)5-9-19-10-6-16/h12,14H,3-11H2,1-2H3
• InChIKey: FYOPGCYQCUWMJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-1,9-dioxaspiro[5.5]undecan-4-amine
• IUPAC传统名: N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-1,9-dioxaspiro[5.5]undecan-4-amine
• 别名: 1,9-dioxaspiro[5.5]undec-4-yl(methyl)[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.4302678
• LogD (pH = 7.4): -1.2017032
• Log P: 0.9720471
• 摩尔折射率: 85.8907 cm^3
• 极化性: 33.34255 Å^3
• 极化表面积: 34.59 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: 4
• 质子供体: 0
• Log P: 1.33
• LOG S: -2.54
• 极化表面积: 34.59 Å^2
• 可自由旋转的化学键: 4