2-{2-methyl-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl}-1,3-thiazole-4-carboxamide

• ChemBase编号: 433930
• 分子式: C14H20N4O2S
• 平均质量: 308.3992
• 单一同位素质量: 308.1306969
• SMILES: n1c(scc1C(=O)N)N1CCC2(CN(C(=O)CC2)C)CC1
• Canonical SMILES: O=C1CCC2(CN1C)CCN(CC2)c1scc(n1)C(=O)N
• InChI: InChI=1S/C14H20N4O2S/c1-17-9-14(3-2-11(17)19)4-6-18(7-5-14)13-16-10(8-21-13)12(15)20/h8H,2-7,9H2,1H3,(H2,15,20)
• InChIKey: RFVZYKKWSBWBFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-methyl-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl}-1,3-thiazole-4-carboxamide
• IUPAC传统名: 2-{2-methyl-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl}-1,3-thiazole-4-carboxamide
• 别名: 2-(2-methyl-3-oxo-2,9-diazaspiro[5.5]undec-9-yl)-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.217935
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5453651
• LogD (pH = 7.4): 0.54536647
• Log P: 0.5453664
• 摩尔折射率: 81.0368 cm^3
• 极化性: 30.343235 Å^3
• 极化表面积: 79.53 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: 3
• 质子供体: 1
• Log P: -0.97
• LOG S: -1.93
• 极化表面积: 79.53 Å^2
• 可自由旋转的化学键: 2