2-methyl-N-(2-{2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)-2,8-diazaspiro[4.5]decane-3-carboxamide

• ChemBase编号: 439615
• 分子式: C17H26N6OS
• 平均质量: 362.49294
• 单一同位素质量: 362.18888048
• SMILES: c12n(nc(s1)C)cc(n2)CCNC(=O)C1N(CC2(C1)CCNCC2)C
• Canonical SMILES: CN1CC2(CC1C(=O)NCCc1nc3n(c1)nc(s3)C)CCNCC2
• InChI: InChI=1S/C17H26N6OS/c1-12-21-23-10-13(20-16(23)25-12)3-6-19-15(24)14-9-17(11-22(14)2)4-7-18-8-5-17/h10,14,18H,3-9,11H2,1-2H3,(H,19,24)
• InChIKey: SZUBYBMXKGNARQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-(2-{2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)-2,8-diazaspiro[4.5]decane-3-carboxamide
• IUPAC传统名: 2-methyl-N-(2-{2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)-2,8-diazaspiro[4.5]decane-3-carboxamide
• 别名: 2-methyl-N-[2-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)ethyl]-2,8-diazaspiro[4.5]decane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.050713
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -5.637899
• LogD (pH = 7.4): -3.3865783
• Log P: 0.28114328
• 摩尔折射率: 118.9594 cm^3
• 极化性: 37.788147 Å^3
• 极化表面积: 74.56 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: 5
• 质子供体: 2
• Log P: -0.4
• LOG S: -2.81
• 极化表面积: 74.56 Å^2
• 可自由旋转的化学键: 4