4-oxo-4-{3-oxo-2-[2-(pyridin-3-yl)ethyl]-2,9-diazaspiro[5.5]undecan-9-yl}butanamide

• ChemBase编号: 675003
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)CCC(=O)N)CC2)CCc1cnccc1
• Canonical SMILES: NC(=O)CCC(=O)N1CCC2(CC1)CCC(=O)N(C2)CCc1cccnc1
• InChI: InChI=1S/C20H28N4O3/c21-17(25)3-4-18(26)23-12-8-20(9-13-23)7-5-19(27)24(15-20)11-6-16-2-1-10-22-14-16/h1-2,10,14H,3-9,11-13,15H2,(H2,21,25)
• InChIKey: ZVVVNYIQWBZLFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-oxo-4-{3-oxo-2-[2-(pyridin-3-yl)ethyl]-2,9-diazaspiro[5.5]undecan-9-yl}butanamide
• IUPAC传统名: 4-oxo-4-{3-oxo-2-[2-(pyridin-3-yl)ethyl]-2,9-diazaspiro[5.5]undecan-9-yl}butanamide
• 别名: 4-oxo-4-[3-oxo-2-(2-pyridin-3-ylethyl)-2,9-diazaspiro[5.5]undec-9-yl]butanamide

理论计算性质

JChem

• Acid pKa: 16.292442
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9758916
• LogD (pH = 7.4): -0.8863162
• Log P: -0.88501084
• 摩尔折射率: 101.3476 cm^3
• 极化性: 39.245667 Å^3
• 极化表面积: 96.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.52
• LOG S: -1.48
• 极化表面积: 96.6 Å^2
• 可自由旋转的化学键: 6