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

• ChemBase编号: 580266
• 分子式: C17H25N3O3
• 平均质量: 319.3987
• 单一同位素质量: 319.18959168
• SMILES: C(=O)(c1n(ccc1)C)N1CC2(CN(C(=O)CC2)CCO)CCC1
• Canonical SMILES: OCCN1CC2(CCCN(C2)C(=O)c2cccn2C)CCC1=O
• InChI: InChI=1S/C17H25N3O3/c1-18-8-2-4-14(18)16(23)20-9-3-6-17(13-20)7-5-15(22)19(12-17)10-11-21/h2,4,8,21H,3,5-7,9-13H2,1H3
• InChIKey: MNOPNSIGRLURGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-hydroxyethyl)-8-(1-methyl-1H-pyrrole-2-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(2-hydroxyethyl)-8-(1-methylpyrrole-2-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-(2-hydroxyethyl)-8-[(1-methyl-1H-pyrrol-2-yl)carbonyl]-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): -0.15485196
• LogD (pH = 7.4): -0.15485168
• Log P: -0.15485166
• 摩尔折射率: 87.7632 cm^3
• 极化性: 33.29648 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: -1.24
• LOG S: -1.78
• 极化表面积: 65.78 Å^2
• 可自由旋转的化学键: 3