3-[2-(5-ethylpyridin-2-yl)ethyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 546359
• 分子式: C16H22N4O2
• 平均质量: 302.37148
• 单一同位素质量: 302.17427596
• SMILES: N1(C(=O)NC2(C1=O)CCNCC2)CCc1ncc(cc1)CC
• Canonical SMILES: CCc1ccc(nc1)CCN1C(=O)NC2(C1=O)CCNCC2
• InChI: InChI=1S/C16H22N4O2/c1-2-12-3-4-13(18-11-12)5-10-20-14(21)16(19-15(20)22)6-8-17-9-7-16/h3-4,11,17H,2,5-10H2,1H3,(H,19,22)
• InChIKey: SQBWLGBTSBSROO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(5-ethylpyridin-2-yl)ethyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-[2-(5-ethylpyridin-2-yl)ethyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-[2-(5-ethyl-2-pyridinyl)ethyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• Acid pKa: 11.359589
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.9057064
• LogD (pH = 7.4): -2.0949128
• Log P: 0.18966982
• 摩尔折射率: 82.4141 cm^3
• 极化性: 32.107246 Å^3
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.05
• LOG S: -1.0
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 4