2-(2-hydroxyethyl)-9-[3-(pyridin-2-yl)propanoyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 844909
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)CCc1ncccc1)CC2)CCO
• Canonical SMILES: OCCN1CC2(CCN(CC2)C(=O)CCc2ccccn2)CCC1=O
• InChI: InChI=1S/C19H27N3O3/c23-14-13-22-15-19(7-6-18(22)25)8-11-21(12-9-19)17(24)5-4-16-3-1-2-10-20-16/h1-3,10,23H,4-9,11-15H2
• InChIKey: YSFYCXYJBCIDHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-hydroxyethyl)-9-[3-(pyridin-2-yl)propanoyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(2-hydroxyethyl)-9-[3-(pyridin-2-yl)propanoyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-(2-hydroxyethyl)-9-(3-pyridin-2-ylpropanoyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 15.574229
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.4995025
• LogD (pH = 7.4): -0.45395803
• Log P: -0.45334285
• 摩尔折射率: 94.4559 cm^3
• 极化性: 36.80594 Å^3
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.03
• LOG S: -1.75
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 5