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

• ChemBase编号: 681932
• 分子式: C18H24N2O2S2
• 平均质量: 364.52536
• 单一同位素质量: 364.12792002
• SMILES: n1c(scc1CN(C1CC2(OCC1)CCOCC2)C)c1sccc1
• Canonical SMILES: CN(C1CCOC2(C1)CCOCC2)Cc1csc(n1)c1cccs1
• InChI: InChI=1S/C18H24N2O2S2/c1-20(12-14-13-24-17(19-14)16-3-2-10-23-16)15-4-7-22-18(11-15)5-8-21-9-6-18/h2-3,10,13,15H,4-9,11-12H2,1H3
• InChIKey: RLBAMUGUWACSTJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.2262545
• LogD (pH = 7.4): 1.5437797
• Log P: 2.3029664
• 摩尔折射率: 108.119 cm^3
• 极化性: 38.770313 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: 3.11
• LOG S: -3.4
• 极化表面积: 34.59 Å^2
• 可自由旋转的化学键: 4