8-(1-tert-butyl-1H-pyrrole-3-carbonyl)-2-(2-hydroxyethyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 443684
• 分子式: C20H31N3O3
• 平均质量: 361.47844
• 单一同位素质量: 361.23654187
• SMILES: c1(C(=O)N2CC3(CN(C(=O)CC3)CCO)CCC2)cn(cc1)C(C)(C)C
• Canonical SMILES: OCCN1CC2(CCCN(C2)C(=O)c2ccn(c2)C(C)(C)C)CCC1=O
• InChI: InChI=1S/C20H31N3O3/c1-19(2,3)23-10-6-16(13-23)18(26)22-9-4-7-20(15-22)8-5-17(25)21(14-20)11-12-24/h6,10,13,24H,4-5,7-9,11-12,14-15H2,1-3H3
• InChIKey: BOJXGLGNVKKKBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(1-tert-butyl-1H-pyrrole-3-carbonyl)-2-(2-hydroxyethyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-(1-tert-butylpyrrole-3-carbonyl)-2-(2-hydroxyethyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-[(1-tert-butyl-1H-pyrrol-3-yl)carbonyl]-2-(2-hydroxyethyl)-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 15.574227
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.97910655
• LogD (pH = 7.4): 0.97910684
• Log P: 0.97910684
• 摩尔折射率: 101.6913 cm^3
• 极化性: 38.801662 Å^3
• 极化表面积: 65.78 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.36
• LOG S: -2.14
• 极化表面积: 65.78 Å^2
• 可自由旋转的化学键: 4