2-{1,9-dimethyl-1,4,9-triazaspiro[5.5]undecan-4-yl}-N-(4-methyl-1,3-thiazol-2-yl)-2-oxoacetamide

• ChemBase编号: 442977
• 分子式: C16H25N5O2S
• 平均质量: 351.467
• 单一同位素质量: 351.17289607
• SMILES: c1(NC(=O)C(=O)N2CC3(N(CC2)C)CCN(CC3)C)nc(cs1)C
• Canonical SMILES: CN1CCC2(CC1)CN(CCN2C)C(=O)C(=O)Nc1scc(n1)C
• InChI: InChI=1S/C16H25N5O2S/c1-12-10-24-15(17-12)18-13(22)14(23)21-9-8-20(3)16(11-21)4-6-19(2)7-5-16/h10H,4-9,11H2,1-3H3,(H,17,18,22)
• InChIKey: FEIAFBZPEDOLSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1,9-dimethyl-1,4,9-triazaspiro[5.5]undecan-4-yl}-N-(4-methyl-1,3-thiazol-2-yl)-2-oxoacetamide
• IUPAC传统名: 2-{1,9-dimethyl-1,4,9-triazaspiro[5.5]undecan-4-yl}-N-(4-methyl-1,3-thiazol-2-yl)-2-oxoacetamide
• 别名: 2-(1,9-dimethyl-1,4,9-triazaspiro[5.5]undec-4-yl)-N-(4-methyl-1,3-thiazol-2-yl)-2-oxoacetamide

理论计算性质

JChem

• Acid pKa: 9.979325
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.4892533
• LogD (pH = 7.4): -1.4846522
• Log P: -0.23895815
• 摩尔折射率: 94.9955 cm^3
• 极化性: 36.022835 Å^3
• 极化表面积: 68.78 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: 5
• 质子供体: 1
• Log P: 0.66
• LOG S: -2.33
• 极化表面积: 68.78 Å^2
• 可自由旋转的化学键: 2