2-(1,2-dimethyl-1H-pyrrole-3-carbonyl)-7-(2-hydroxyethyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 834046
• 分子式: C17H25N3O3
• 平均质量: 319.3987
• 单一同位素质量: 319.18959168
• SMILES: c1(C(=O)N2CC3(C(=O)N(CCC3)CCO)CC2)c(n(cc1)C)C
• Canonical SMILES: OCCN1CCCC2(C1=O)CCN(C2)C(=O)c1ccn(c1C)C
• InChI: InChI=1S/C17H25N3O3/c1-13-14(4-8-18(13)2)15(22)20-9-6-17(12-20)5-3-7-19(10-11-21)16(17)23/h4,8,21H,3,5-7,9-12H2,1-2H3
• InChIKey: DWCHPWVFKIASOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1,2-dimethyl-1H-pyrrole-3-carbonyl)-7-(2-hydroxyethyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-(1,2-dimethylpyrrole-3-carbonyl)-7-(2-hydroxyethyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[(1,2-dimethyl-1H-pyrrol-3-yl)carbonyl]-7-(2-hydroxyethyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 15.574232
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.03616637
• LogD (pH = 7.4): 0.036166765
• Log P: 0.036166772
• 摩尔折射率: 88.6402 cm^3
• 极化性: 33.221077 Å^3
• 极化表面积: 65.78 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: 3
• 质子供体: 1
• Log P: -0.67
• LOG S: -2.27
• 极化表面积: 65.78 Å^2
• 可自由旋转的化学键: 3