4-(5-ethyl-1,3,4-thiadiazol-2-yl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 313926
• 分子式: C14H23N5OS
• 平均质量: 309.43032
• 单一同位素质量: 309.16233138
• SMILES: c1(sc(nn1)CC)N1CC2(N(CC1)C)CCC(=O)NCC2
• Canonical SMILES: CCc1nnc(s1)N1CCN(C2(C1)CCNC(=O)CC2)C
• InChI: InChI=1S/C14H23N5OS/c1-3-12-16-17-13(21-12)19-9-8-18(2)14(10-19)5-4-11(20)15-7-6-14/h3-10H2,1-2H3,(H,15,20)
• InChIKey: CXPOCKAVAVWIJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-ethyl-1,3,4-thiadiazol-2-yl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 4-(5-ethyl-1,3,4-thiadiazol-2-yl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 4-(5-ethyl-1,3,4-thiadiazol-2-yl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• Acid pKa: 14.007731
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8295121
• LogD (pH = 7.4): -0.08647021
• Log P: 0.5036672
• 摩尔折射率: 85.1229 cm^3
• 极化性: 31.715904 Å^3
• 极化表面积: 61.36 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: 4
• 质子供体: 1
• Log P: -0.37
• LOG S: -2.45
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 2