1-ethyl-8-(2-ethylbutyl)-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 371536
• 分子式: C23H36N4O2
• 平均质量: 400.55754
• 单一同位素质量: 400.28382641
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)CC(CC)CC)CC)CCCc1cnccc1
• Canonical SMILES: CCC(CN1CCC2(CC1)N(CC)C(=O)N(C2=O)CCCc1cccnc1)CC
• InChI: InChI=1S/C23H36N4O2/c1-4-19(5-2)18-25-15-11-23(12-16-25)21(28)26(22(29)27(23)6-3)14-8-10-20-9-7-13-24-17-20/h7,9,13,17,19H,4-6,8,10-12,14-16,18H2,1-3H3
• InChIKey: ZLRWQSHEEFDYLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-8-(2-ethylbutyl)-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-ethyl-8-(2-ethylbutyl)-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-ethyl-8-(2-ethylbutyl)-3-[3-(3-pyridinyl)propyl]-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): -0.5632003
• LogD (pH = 7.4): 0.49305788
• Log P: 2.982364
• 摩尔折射率: 115.8369 cm^3
• 极化性: 45.061874 Å^3
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.06
• LOG S: -3.99
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 6