2-(5-amino-1,3,4-thiadiazol-2-yl)-1-{3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecan-11-yl}ethan-1-one

• ChemBase编号: 703156
• 分子式: C15H26N6OS
• 平均质量: 338.47154
• 单一同位素质量: 338.18888048
• SMILES: s1c(nnc1N)CC(=O)N1CC2(N(CCC1)C)CCN(CC2)C
• Canonical SMILES: CN1CCC2(CC1)CN(CCCN2C)C(=O)Cc1nnc(s1)N
• InChI: InChI=1S/C15H26N6OS/c1-19-8-4-15(5-9-19)11-21(7-3-6-20(15)2)13(22)10-12-17-18-14(16)23-12/h3-11H2,1-2H3,(H2,16,18)
• InChIKey: BJGWUNHUPILBGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-amino-1,3,4-thiadiazol-2-yl)-1-{3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecan-11-yl}ethan-1-one
• IUPAC传统名: 2-(5-amino-1,3,4-thiadiazol-2-yl)-1-{3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecan-11-yl}ethanone
• 别名: 5-[2-(3,7-dimethyl-3,7,11-triazaspiro[5.6]dodec-11-yl)-2-oxoethyl]-1,3,4-thiadiazol-2-amine

理论计算性质

JChem

• Acid pKa: 14.154544
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -5.480896
• LogD (pH = 7.4): -2.821933
• Log P: -0.8830272
• 摩尔折射率: 94.2195 cm^3
• 极化性: 35.157196 Å^3
• 极化表面积: 78.59 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: 5
• 质子供体: 1
• Log P: 0.72
• LOG S: -2.28
• 极化表面积: 78.59 Å^2
• 可自由旋转的化学键: 2