2-ethyl-9-(2-methyl-1H-pyrrole-3-carbonyl)-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 351159
• 分子式: C23H29N3O2
• 平均质量: 379.49526
• 单一同位素质量: 379.22597718
• SMILES: c1(C(=O)N2CCC3(CN(C(=O)C(C3)c3ccccc3)CC)CC2)c([nH]cc1)C
• Canonical SMILES: CCN1CC2(CCN(CC2)C(=O)c2cc[nH]c2C)CC(C1=O)c1ccccc1
• InChI: InChI=1S/C23H29N3O2/c1-3-25-16-23(15-20(22(25)28)18-7-5-4-6-8-18)10-13-26(14-11-23)21(27)19-9-12-24-17(19)2/h4-9,12,20,24H,3,10-11,13-16H2,1-2H3
• InChIKey: GWYCIKUJZMZBSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-9-(2-methyl-1H-pyrrole-3-carbonyl)-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-ethyl-9-(2-methyl-1H-pyrrole-3-carbonyl)-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-ethyl-9-[(2-methyl-1H-pyrrol-3-yl)carbonyl]-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 15.022334
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.468825
• LogD (pH = 7.4): 2.468825
• Log P: 2.4688253
• 摩尔折射率: 111.4185 cm^3
• 极化性: 42.236366 Å^3
• 极化表面积: 56.41 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: 2
• 质子供体: 1
• Log P: 1.78
• LOG S: -3.49
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 3