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

• ChemBase编号: 601086
• 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)CCN(C(=O)CN1C(=O)OCC1)CC2)Cc1cnccc1
• Canonical SMILES: O=C(N1CCC2(CC1)CCC(=O)N(C2)Cc1cccnc1)CN1CCOC1=O
• InChI: InChI=1S/C20H26N4O4/c25-17-3-4-20(15-24(17)13-16-2-1-7-21-12-16)5-8-22(9-6-20)18(26)14-23-10-11-28-19(23)27/h1-2,7,12H,3-6,8-11,13-15H2
• InChIKey: KVFGMPXEDUFBGQ-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-(pyridin-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]-2-(pyridin-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(2-oxo-1,3-oxazolidin-3-yl)acetyl]-2-(pyridin-3-ylmethyl)-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): -0.6977076
• LogD (pH = 7.4): -0.6264428
• Log P: -0.62543315
• 摩尔折射率: 101.2319 cm^3
• 极化性: 39.24808 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: -0.21
• LOG S: -1.85
• 极化表面积: 83.05 Å^2
• 可自由旋转的化学键: 4