N-methyl-N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}-1,9-dioxaspiro[5.5]undecan-4-amine

• ChemBase编号: 578391
• 分子式: C17H28N2O2S
• 平均质量: 324.48142
• 单一同位素质量: 324.18714915
• SMILES: n1c(scc1CN(C1CC2(OCC1)CCOCC2)C)C(C)C
• Canonical SMILES: CN(C1CCOC2(C1)CCOCC2)Cc1csc(n1)C(C)C
• InChI: InChI=1S/C17H28N2O2S/c1-13(2)16-18-14(12-22-16)11-19(3)15-4-7-21-17(10-15)5-8-20-9-6-17/h12-13,15H,4-11H2,1-3H3
• InChIKey: JLWPKYOPZOGJDK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.25
• LOG S: -2.99
• 极化表面积: 34.59 Å^2
• 可自由旋转的化学键: 4

JChem

• 质子供体: 0
• LogD (pH = 5.5): -0.47661856
• LogD (pH = 7.4): 1.2685845
• Log P: 1.867635
• 摩尔折射率: 89.7696 cm^3
• 极化性: 35.25978 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
• 质子受体: 4