2-(dimethylamino)-8-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one

• ChemBase编号: 609818
• 分子式: C16H23N5O2S
• 平均质量: 349.45112
• 单一同位素质量: 349.157246
• SMILES: C1(=NC2(C(=O)N1)CCN(C(=O)CCc1c(ncs1)C)CC2)N(C)C
• Canonical SMILES: O=C(N1CCC2(CC1)N=C(NC2=O)N(C)C)CCc1scnc1C
• InChI: InChI=1S/C16H23N5O2S/c1-11-12(24-10-17-11)4-5-13(22)21-8-6-16(7-9-21)14(23)18-15(19-16)20(2)3/h10H,4-9H2,1-3H3,(H,18,19,23)
• InChIKey: ZAHPBCFNMKWZGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-8-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• IUPAC传统名: 2-(dimethylamino)-8-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• 别名: 2-(dimethylamino)-8-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one

理论计算性质

JChem

• Acid pKa: 13.026803
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.56290025
• LogD (pH = 7.4): -0.1658516
• Log P: -0.15744835
• 摩尔折射率: 92.1176 cm^3
• 极化性: 34.865772 Å^3
• 极化表面积: 77.9 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: 0.22
• LOG S: -3.25
• 极化表面积: 77.9 Å^2
• 可自由旋转的化学键: 4