8-(2,5-dimethyl-1-phenyl-1H-pyrrole-3-carbonyl)-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

• ChemBase编号: 699163
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: c1(c(n(c(c1)C)c1ccccc1)C)C(=O)N1CCC2(OC(=O)NC2)CCC1
• Canonical SMILES: O=C1NCC2(O1)CCCN(CC2)C(=O)c1cc(n(c1C)c1ccccc1)C
• InChI: InChI=1S/C21H25N3O3/c1-15-13-18(16(2)24(15)17-7-4-3-5-8-17)19(25)23-11-6-9-21(10-12-23)14-22-20(26)27-21/h3-5,7-8,13H,6,9-12,14H2,1-2H3,(H,22,26)
• InChIKey: LHMYRAKADJOHDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(2,5-dimethyl-1-phenyl-1H-pyrrole-3-carbonyl)-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• IUPAC传统名: 8-(2,5-dimethyl-1-phenylpyrrole-3-carbonyl)-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• 别名: 8-[(2,5-dimethyl-1-phenyl-1H-pyrrol-3-yl)carbonyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

理论计算性质

JChem

• Acid pKa: 13.013769
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.5508013
• LogD (pH = 7.4): 2.5508006
• Log P: 2.5508015
• 摩尔折射率: 113.996 cm^3
• 极化性: 39.847813 Å^3
• 极化表面积: 63.57 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: 2.62
• LOG S: -4.12
• 极化表面积: 63.57 Å^2
• 可自由旋转的化学键: 2