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

• ChemBase编号: 429601
• 分子式: C20H21N3O3
• 平均质量: 351.39904
• 单一同位素质量: 351.15829155
• SMILES: c1(c(n(c(c1)C)c1ccccc1)C)C(=O)N1CC2(C(=O)NC(=O)C2)CC1
• Canonical SMILES: O=C1NC(=O)C2(C1)CCN(C2)C(=O)c1cc(n(c1C)c1ccccc1)C
• InChI: InChI=1S/C20H21N3O3/c1-13-10-16(14(2)23(13)15-6-4-3-5-7-15)18(25)22-9-8-20(12-22)11-17(24)21-19(20)26/h3-7,10H,8-9,11-12H2,1-2H3,(H,21,24,26)
• InChIKey: UNGHOWQKBVIKRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2,5-dimethyl-1-phenyl-1H-pyrrole-3-carbonyl)-2,7-diazaspiro[4.4]nonane-1,3-dione
• IUPAC传统名: 7-(2,5-dimethyl-1-phenylpyrrole-3-carbonyl)-2,7-diazaspiro[4.4]nonane-1,3-dione
• 别名: 7-[(2,5-dimethyl-1-phenyl-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): 1.501671
• LogD (pH = 7.4): 1.5008458
• Log P: 1.5016816
• 摩尔折射率: 108.1203 cm^3
• 极化性: 37.39115 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: 1.4
• LOG S: -3.08
• 极化表面积: 71.41 Å^2
• 可自由旋转的化学键: 2