1,3-dimethyl-8-({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 739919
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1n3c(nc1C)cccc3)CC2)C)C
• Canonical SMILES: O=C1N(C)C(=O)C2(N1C)CCN(CC2)Cc1c(C)nc2n1cccc2
• InChI: InChI=1S/C18H23N5O2/c1-13-14(23-9-5-4-6-15(23)19-13)12-22-10-7-18(8-11-22)16(24)20(2)17(25)21(18)3/h4-6,9H,7-8,10-12H2,1-3H3
• InChIKey: VVHWETKLTYDFJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl-8-({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1,3-dimethyl-8-({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1,3-dimethyl-8-[(2-methylimidazo[1,2-a]pyridin-3-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.1791258
• LogD (pH = 7.4): -1.2349579
• Log P: -0.18576704
• 摩尔折射率: 95.2904 cm^3
• 极化性: 35.967583 Å^3
• 极化表面积: 61.16 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: 4
• 质子供体: 0
• Log P: 0.54
• LOG S: -2.15
• 极化表面积: 61.16 Å^2
• 可自由旋转的化学键: 2