9-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[2-(1H-imidazol-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 543605
• 分子式: C18H26N6OS
• 平均质量: 374.50364
• 单一同位素质量: 374.18888048
• SMILES: c1(sc(nn1)CC)N1CCC2(CN(C(=O)CC2)CCc2nc[nH]c2)CC1
• Canonical SMILES: CCc1nnc(s1)N1CCC2(CC1)CCC(=O)N(C2)CCc1c[nH]cn1
• InChI: InChI=1S/C18H26N6OS/c1-2-15-21-22-17(26-15)23-9-6-18(7-10-23)5-3-16(25)24(12-18)8-4-14-11-19-13-20-14/h11,13H,2-10,12H2,1H3,(H,19,20)
• InChIKey: KDYAXJJSFMHXQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[2-(1H-imidazol-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[2-(1H-imidazol-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[2-(1H-imidazol-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 13.101818
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.38417783
• LogD (pH = 7.4): 1.1212113
• Log P: 1.1732174
• 摩尔折射率: 103.2654 cm^3
• 极化性: 38.440624 Å^3
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.45
• LOG S: -2.31
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 5