2-(2-hydroxyethyl)-8-[3-(pyridin-4-yl)propanoyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 520736
• 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)CN(C(=O)CCc1ccncc1)CCC2)CCO
• Canonical SMILES: OCCN1CC2(CCCN(C2)C(=O)CCc2ccncc2)CCC1=O
• InChI: InChI=1S/C19H27N3O3/c23-13-12-22-15-19(8-4-18(22)25)7-1-11-21(14-19)17(24)3-2-16-5-9-20-10-6-16/h5-6,9-10,23H,1-4,7-8,11-15H2
• InChIKey: WFFLSMCRFQULSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-hydroxyethyl)-8-[3-(pyridin-4-yl)propanoyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(2-hydroxyethyl)-8-[3-(pyridin-4-yl)propanoyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-(2-hydroxyethyl)-8-(3-pyridin-4-ylpropanoyl)-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): -0.2879175
• LogD (pH = 7.4): -0.17309234
• Log P: -0.17135134
• 摩尔折射率: 94.7257 cm^3
• 极化性: 36.805317 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: 0.16
• LOG S: -1.86
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 5