9-(2-hydroxyacetyl)-2-[2-(pyridin-3-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 653413
• 分子式: C18H25N3O3
• 平均质量: 331.4094
• 单一同位素质量: 331.18959168
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)CO)CC2)CCc1cnccc1
• Canonical SMILES: OCC(=O)N1CCC2(CC1)CCC(=O)N(C2)CCc1cccnc1
• InChI: InChI=1S/C18H25N3O3/c22-13-17(24)20-10-6-18(7-11-20)5-3-16(23)21(14-18)9-4-15-2-1-8-19-12-15/h1-2,8,12,22H,3-7,9-11,13-14H2
• InChIKey: WECKCMVPWCVTRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(2-hydroxyacetyl)-2-[2-(pyridin-3-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(2-hydroxyacetyl)-2-[2-(pyridin-3-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-glycoloyl-2-(2-pyridin-3-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 13.632836
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8110597
• LogD (pH = 7.4): -0.7214846
• Log P: -0.720179
• 摩尔折射率: 90.3343 cm^3
• 极化性: 34.968952 Å^3
• 极化表面积: 73.74 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: 4
• 质子供体: 1
• Log P: -0.17
• LOG S: -1.48
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 4