8-[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]-2-(pyridin-4-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 373236
• 分子式: C20H26N4O4
• 平均质量: 386.44484
• 单一同位素质量: 386.19540533
• SMILES: N1(C(=O)CCC2(C1)CN(C(=O)CN1C(=O)OCC1)CCC2)Cc1ccncc1
• Canonical SMILES: O=C(N1CCCC2(C1)CCC(=O)N(C2)Cc1ccncc1)CN1CCOC1=O
• InChI: InChI=1S/C20H26N4O4/c25-17-2-6-20(15-24(17)12-16-3-7-21-8-4-16)5-1-9-23(14-20)18(26)13-22-10-11-28-19(22)27/h3-4,7-8H,1-2,5-6,9-15H2
• InChIKey: HNDILCUWHDZTCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]-2-(pyridin-4-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]-2-(pyridin-4-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-[(2-oxo-1,3-oxazolidin-3-yl)acetyl]-2-(pyridin-4-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 18.382622
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.5791296
• LogD (pH = 7.4): -0.4711453
• Log P: -0.4695257
• 摩尔折射率: 101.0779 cm^3
• 极化性: 39.247837 Å^3
• 极化表面积: 83.05 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: 5
• 质子供体: 0
• Log P: -0.08
• LOG S: -1.96
• 极化表面积: 83.05 Å^2
• 可自由旋转的化学键: 4