7-(1-ethyl-2,5-dimethyl-1H-pyrrole-3-carbonyl)-2,7-diazaspiro[4.4]nonane-1,3-dione

• ChemBase编号: 854309
• 分子式: C16H21N3O3
• 平均质量: 303.35624
• 单一同位素质量: 303.15829155
• SMILES: c1(c(n(c(c1)C)CC)C)C(=O)N1CC2(C(=O)NC(=O)C2)CC1
• Canonical SMILES: CCn1c(C)cc(c1C)C(=O)N1CCC2(C1)CC(=O)NC2=O
• InChI: InChI=1S/C16H21N3O3/c1-4-19-10(2)7-12(11(19)3)14(21)18-6-5-16(9-18)8-13(20)17-15(16)22/h7H,4-6,8-9H2,1-3H3,(H,17,20,22)
• InChIKey: OSPWYJRSCITTFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(1-ethyl-2,5-dimethyl-1H-pyrrole-3-carbonyl)-2,7-diazaspiro[4.4]nonane-1,3-dione
• IUPAC传统名: 7-(1-ethyl-2,5-dimethylpyrrole-3-carbonyl)-2,7-diazaspiro[4.4]nonane-1,3-dione
• 别名: 7-[(1-ethyl-2,5-dimethyl-1H-pyrrol-3-yl)carbonyl]-2,7-diazaspiro[4.4]nonane-1,3-dione

理论计算性质

JChem

• Acid pKa: 10.110259
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.20052037
• LogD (pH = 7.4): 0.19969524
• Log P: 0.20053107
• 摩尔折射率: 82.772 cm^3
• 极化性: 30.771736 Å^3
• 极化表面积: 71.41 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: 3
• 质子供体: 1
• Log P: 0.06
• LOG S: -2.12
• 极化表面积: 71.41 Å^2
• 可自由旋转的化学键: 2