N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-2,8-diazaspiro[4.5]decane-3-carboxamide

• ChemBase编号: 828360
• 分子式: C15H24N4OS
• 平均质量: 308.44226
• 单一同位素质量: 308.16708241
• SMILES: n1c(c(sc1)CCNC(=O)C1NCC2(C1)CCNCC2)C
• Canonical SMILES: O=C(C1NCC2(C1)CCNCC2)NCCc1scnc1C
• InChI: InChI=1S/C15H24N4OS/c1-11-13(21-10-19-11)2-5-17-14(20)12-8-15(9-18-12)3-6-16-7-4-15/h10,12,16,18H,2-9H2,1H3,(H,17,20)
• InChIKey: UEXPONJJOCZLFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-2,8-diazaspiro[4.5]decane-3-carboxamide
• IUPAC传统名: N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-2,8-diazaspiro[4.5]decane-3-carboxamide
• 别名: N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-2,8-diazaspiro[4.5]decane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.293153
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -6.582754
• LogD (pH = 7.4): -5.2929487
• Log P: -0.14164183
• 摩尔折射率: 83.9451 cm^3
• 极化性: 32.932426 Å^3
• 极化表面积: 66.05 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: 4
• 质子供体: 3
• Log P: -0.51
• LOG S: -2.32
• 极化表面积: 66.05 Å^2
• 可自由旋转的化学键: 4