1-ethyl-8-(1-ethyl-2,5-dimethyl-1H-pyrrole-3-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 365451
• 分子式: C18H26N4O3
• 平均质量: 346.42404
• 单一同位素质量: 346.20049071
• SMILES: c1(c(n(c(c1)C)CC)C)C(=O)N1CCC2(N(C(=O)NC2=O)CC)CC1
• Canonical SMILES: CCN1C(=O)NC(=O)C21CCN(CC2)C(=O)c1cc(n(c1C)CC)C
• InChI: InChI=1S/C18H26N4O3/c1-5-21-12(3)11-14(13(21)4)15(23)20-9-7-18(8-10-20)16(24)19-17(25)22(18)6-2/h11H,5-10H2,1-4H3,(H,19,24,25)
• InChIKey: VJHRIPXDTOAWNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-8-(1-ethyl-2,5-dimethyl-1H-pyrrole-3-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-ethyl-8-(1-ethyl-2,5-dimethylpyrrole-3-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-ethyl-8-[(1-ethyl-2,5-dimethyl-1H-pyrrol-3-yl)carbonyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• Acid pKa: 10.453819
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.52577144
• LogD (pH = 7.4): 0.52539724
• Log P: 0.5257764
• 摩尔折射率: 95.8275 cm^3
• 极化性: 35.58904 Å^3
• 极化表面积: 74.65 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: 3
• 质子供体: 1
• Log P: 0.84
• LOG S: -2.44
• 极化表面积: 74.65 Å^2
• 可自由旋转的化学键: 3