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

• ChemBase编号: 501865
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: c1(n(c(cc1)c1ccccc1)C)C(=O)N1CCC2(OC(=O)NC2)CCC1
• Canonical SMILES: O=C1NCC2(O1)CCCN(CC2)C(=O)c1ccc(n1C)c1ccccc1
• InChI: InChI=1S/C20H23N3O3/c1-22-16(15-6-3-2-4-7-15)8-9-17(22)18(24)23-12-5-10-20(11-13-23)14-21-19(25)26-20/h2-4,6-9H,5,10-14H2,1H3,(H,21,25)
• InChIKey: DBZQGYITKOGUEZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.154064
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.9809479
• LogD (pH = 7.4): 1.9809474
• Log P: 1.980948
• 摩尔折射率: 98.4909 cm^3
• 极化性: 38.74461 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: 1.36
• LOG S: -2.94
• 极化表面积: 63.57 Å^2
• 可自由旋转的化学键: 2