2-(5-ethyl-1H-pyrrole-2-carbonyl)-7-(2-hydroxyethyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 381254
• 分子式: C17H25N3O3
• 平均质量: 319.3987
• 单一同位素质量: 319.18959168
• SMILES: C12(C(=O)N(CCC2)CCO)CN(C(=O)c2[nH]c(cc2)CC)CC1
• Canonical SMILES: OCCN1CCCC2(C1=O)CCN(C2)C(=O)c1ccc([nH]1)CC
• InChI: InChI=1S/C17H25N3O3/c1-2-13-4-5-14(18-13)15(22)20-9-7-17(12-20)6-3-8-19(10-11-21)16(17)23/h4-5,18,21H,2-3,6-12H2,1H3
• InChIKey: IGFINXQRNXPIFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-ethyl-1H-pyrrole-2-carbonyl)-7-(2-hydroxyethyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-(5-ethyl-1H-pyrrole-2-carbonyl)-7-(2-hydroxyethyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[(5-ethyl-1H-pyrrol-2-yl)carbonyl]-7-(2-hydroxyethyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 13.856131
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.25501385
• LogD (pH = 7.4): 0.2550141
• Log P: 0.2550142
• 摩尔折射率: 88.145 cm^3
• 极化性: 33.2988 Å^3
• 极化表面积: 76.64 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: 2
• Log P: -0.97
• LOG S: -2.01
• 极化表面积: 76.64 Å^2
• 可自由旋转的化学键: 4