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

• ChemBase编号: 365962
• 分子式: C15H23ClN6OS
• 平均质量: 370.90072
• 单一同位素质量: 370.13425807
• SMILES: n1c(sc(c1Cl)CN1CCC2(N=C(NC2=O)N(C)C)CC1)N(C)C
• Canonical SMILES: CN(C1=NC2(C(=O)N1)CCN(CC2)Cc1sc(nc1Cl)N(C)C)C
• InChI: InChI=1S/C15H23ClN6OS/c1-20(2)13-18-12(23)15(19-13)5-7-22(8-6-15)9-10-11(16)17-14(24-10)21(3)4/h5-9H2,1-4H3,(H,18,19,23)
• InChIKey: BDOPMPZOIAUTCJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 36.52031 Å^3
• 极化表面积: 64.07 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 12.776811
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.5245101
• LogD (pH = 7.4): 1.2498957
• Log P: 1.5463675
• 摩尔折射率: 98.1586 cm^3

Provided by Chembridge

• 极化表面积: 64.07 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1
• Log P: 0.26
• LOG S: -3.44