butyl 3-oxo-2-[2-(pyridin-3-yl)ethyl]-2,9-diazaspiro[5.5]undecane-9-carboxylate

• ChemBase编号: 484577
• 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)OCCCC)CC2)CCc1cnccc1
• Canonical SMILES: CCCCOC(=O)N1CCC2(CC1)CCC(=O)N(C2)CCc1cccnc1
• InChI: InChI=1S/C21H31N3O3/c1-2-3-15-27-20(26)23-13-9-21(10-14-23)8-6-19(25)24(17-21)12-7-18-5-4-11-22-16-18/h4-5,11,16H,2-3,6-10,12-15,17H2,1H3
• InChIKey: OHEYONZOHWMUKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: butyl 3-oxo-2-[2-(pyridin-3-yl)ethyl]-2,9-diazaspiro[5.5]undecane-9-carboxylate
• IUPAC传统名: butyl 3-oxo-2-[2-(pyridin-3-yl)ethyl]-2,9-diazaspiro[5.5]undecane-9-carboxylate
• 别名: butyl 3-oxo-2-(2-pyridin-3-ylethyl)-2,9-diazaspiro[5.5]undecane-9-carboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9493785
• LogD (pH = 7.4): 2.0389538
• Log P: 2.0402591
• 摩尔折射率: 104.1293 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: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.32
• LOG S: -2.6
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 7