2-(2-hydroxyethyl)-8-(5-methylpyridin-2-yl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 375046
• 分子式: C17H25N3O2
• 平均质量: 303.3993
• 单一同位素质量: 303.19467706
• SMILES: N1(C(=O)CCC2(C1)CN(c1ncc(cc1)C)CCC2)CCO
• Canonical SMILES: OCCN1CC2(CCCN(C2)c2ccc(cn2)C)CCC1=O
• InChI: InChI=1S/C17H25N3O2/c1-14-3-4-15(18-11-14)19-8-2-6-17(12-19)7-5-16(22)20(13-17)9-10-21/h3-4,11,21H,2,5-10,12-13H2,1H3
• InChIKey: YIIOELMXGWSXPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-hydroxyethyl)-8-(5-methylpyridin-2-yl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(2-hydroxyethyl)-8-(5-methylpyridin-2-yl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-(2-hydroxyethyl)-8-(5-methyl-2-pyridinyl)-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 15.574227
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.20037924
• LogD (pH = 7.4): 1.2221757
• Log P: 1.3218449
• 摩尔折射率: 86.9848 cm^3
• 极化性: 32.965946 Å^3
• 极化表面积: 56.67 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: 1.05
• LOG S: -2.31
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 3