5-{1,9-dimethyl-1,4,9-triazaspiro[5.5]undecane-4-carbonyl}-N-ethyl-4-methyl-1,3-thiazol-2-amine

• ChemBase编号: 839969
• 分子式: C17H29N5OS
• 平均质量: 351.51006
• 单一同位素质量: 351.20928157
• SMILES: c1(C(=O)N2CC3(N(CC2)C)CCN(CC3)C)c(nc(s1)NCC)C
• Canonical SMILES: CCNc1nc(c(s1)C(=O)N1CCN(C2(C1)CCN(CC2)C)C)C
• InChI: InChI=1S/C17H29N5OS/c1-5-18-16-19-13(2)14(24-16)15(23)22-11-10-21(4)17(12-22)6-8-20(3)9-7-17/h5-12H2,1-4H3,(H,18,19)
• InChIKey: RKXQFTKFQPWTGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1,9-dimethyl-1,4,9-triazaspiro[5.5]undecane-4-carbonyl}-N-ethyl-4-methyl-1,3-thiazol-2-amine
• IUPAC传统名: 5-{1,9-dimethyl-1,4,9-triazaspiro[5.5]undecane-4-carbonyl}-N-ethyl-4-methyl-1,3-thiazol-2-amine
• 别名: 5-[(1,9-dimethyl-1,4,9-triazaspiro[5.5]undec-4-yl)carbonyl]-N-ethyl-4-methyl-1,3-thiazol-2-amine

理论计算性质

JChem

• Acid pKa: 15.340216
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.015037
• LogD (pH = 7.4): -1.0572112
• Log P: 0.5053711
• 摩尔折射率: 100.3203 cm^3
• 极化性: 37.554855 Å^3
• 极化表面积: 51.71 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.65
• LOG S: -2.32
• 极化表面积: 51.71 Å^2
• 可自由旋转的化学键: 3