9-[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]-2-[2-(pyridin-3-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 319628
• 分子式: C21H28N4O4
• 平均质量: 400.47142
• 单一同位素质量: 400.2110554
• SMILES: C1(=O)N(CC(=O)N2CCC3(CN(C(=O)CC3)CCc3cnccc3)CC2)CCO1
• Canonical SMILES: O=C(N1CCC2(CC1)CCC(=O)N(C2)CCc1cccnc1)CN1CCOC1=O
• InChI: InChI=1S/C21H28N4O4/c26-18-3-5-21(16-25(18)9-4-17-2-1-8-22-14-17)6-10-23(11-7-21)19(27)15-24-12-13-29-20(24)28/h1-2,8,14H,3-7,9-13,15-16H2
• InChIKey: PETQVMRNRDKFFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]-2-[2-(pyridin-3-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]-2-[2-(pyridin-3-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(2-oxo-1,3-oxazolidin-3-yl)acetyl]-2-(2-pyridin-3-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 18.388224
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.42765263
• LogD (pH = 7.4): -0.33807728
• Log P: -0.33677194
• 摩尔折射率: 105.9869 cm^3
• 极化性: 41.08207 Å^3
• 极化表面积: 83.05 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: 5
• 质子供体: 0
• Log P: 0.33
• LOG S: -2.41
• 极化表面积: 83.05 Å^2
• 可自由旋转的化学键: 5