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

• ChemBase编号: 423526
• 分子式: C15H23ClN2O2S
• 平均质量: 330.87332
• 单一同位素质量: 330.11687667
• SMILES: s1c(c(nc1CCNC1CC2(OCC1)CCOCC2)C)Cl
• Canonical SMILES: Cc1nc(sc1Cl)CCNC1CCOC2(C1)CCOCC2
• InChI: InChI=1S/C15H23ClN2O2S/c1-11-14(16)21-13(18-11)2-6-17-12-3-7-20-15(10-12)4-8-19-9-5-15/h12,17H,2-10H2,1H3
• InChIKey: ASLTYADDRSHHKW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9579049
• LogD (pH = 7.4): -1.0991985
• Log P: 1.2481183
• 摩尔折射率: 83.9376 cm^3
• 极化性: 33.477043 Å^3
• 极化表面积: 43.38 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: 1
• Log P: 2.33
• LOG S: -3.05
• 极化表面积: 43.38 Å^2
• 可自由旋转的化学键: 4