4-(dimethyl-1,3-thiazole-5-carbonyl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 780599
• 分子式: C16H24N4O2S
• 平均质量: 336.45236
• 单一同位素质量: 336.16199703
• SMILES: c1(C(=O)N2CC3(N(CC2)C)CCC(=O)NCC3)c(nc(s1)C)C
• Canonical SMILES: O=C1NCCC2(CC1)CN(CCN2C)C(=O)c1sc(nc1C)C
• InChI: InChI=1S/C16H24N4O2S/c1-11-14(23-12(2)18-11)15(22)20-9-8-19(3)16(10-20)5-4-13(21)17-7-6-16/h4-10H2,1-3H3,(H,17,21)
• InChIKey: IQAPFPPPQQMQQP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.018767
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.398153
• LogD (pH = 7.4): -0.8241663
• Log P: -0.5436138
• 摩尔折射率: 89.7187 cm^3
• 极化性: 34.224197 Å^3
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -1.0
• LOG S: -2.11
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 1