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

• ChemBase编号: 558879
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)COC(C)C)CC2)CCc1cnccc1
• Canonical SMILES: CC(OCC(=O)N1CCC2(CC1)CCC(=O)N(C2)CCc1cccnc1)C
• InChI: InChI=1S/C21H31N3O3/c1-17(2)27-15-20(26)23-12-8-21(9-13-23)7-5-19(25)24(16-21)11-6-18-4-3-10-22-14-18/h3-4,10,14,17H,5-9,11-13,15-16H2,1-2H3
• InChIKey: PYRHTVDTPZPHKY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.811468
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6054498
• LogD (pH = 7.4): 0.69502515
• Log P: 0.6963305
• 摩尔折射率: 104.2529 cm^3
• 极化性: 40.552364 Å^3
• 极化表面积: 62.74 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: 0
• Log P: 1.35
• LOG S: -1.78
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 6