11-(4-ethyl-5-methylthiophene-3-carbonyl)-3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecane

• ChemBase编号: 818364
• 分子式: C19H31N3OS
• 平均质量: 349.53394
• 单一同位素质量: 349.21878363
• SMILES: c1(C(=O)N2CC3(N(CCC2)C)CCN(CC3)C)c(c(sc1)C)CC
• Canonical SMILES: CCc1c(C)scc1C(=O)N1CCCN(C2(C1)CCN(CC2)C)C
• InChI: InChI=1S/C19H31N3OS/c1-5-16-15(2)24-13-17(16)18(23)22-10-6-9-21(4)19(14-22)7-11-20(3)12-8-19/h13H,5-12,14H2,1-4H3
• InChIKey: HMPKFFXNCIFVGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 11-(4-ethyl-5-methylthiophene-3-carbonyl)-3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecane
• IUPAC传统名: 11-(4-ethyl-5-methylthiophene-3-carbonyl)-3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecane
• 别名: 11-[(4-ethyl-5-methyl-3-thienyl)carbonyl]-3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.9789217
• LogD (pH = 7.4): 0.6745172
• Log P: 2.5131853
• 摩尔折射率: 102.9903 cm^3
• 极化性: 39.03396 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.25
• LOG S: -4.52
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 2