butyl 9-oxo-8-[2-(pyridin-2-yl)ethyl]-2,8-diazaspiro[5.5]undecane-2-carboxylate

• ChemBase编号: 779958
• 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)CN(C(=O)OCCCC)CCC2)CCc1ncccc1
• Canonical SMILES: CCCCOC(=O)N1CCCC2(C1)CCC(=O)N(C2)CCc1ccccn1
• InChI: InChI=1S/C21H31N3O3/c1-2-3-15-27-20(26)24-13-6-10-21(17-24)11-8-19(25)23(16-21)14-9-18-7-4-5-12-22-18/h4-5,7,12H,2-3,6,8-11,13-17H2,1H3
• InChIKey: IPLMHQSWQHMBFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: butyl 9-oxo-8-[2-(pyridin-2-yl)ethyl]-2,8-diazaspiro[5.5]undecane-2-carboxylate
• IUPAC传统名: butyl 9-oxo-8-[2-(pyridin-2-yl)ethyl]-2,8-diazaspiro[5.5]undecane-2-carboxylate
• 别名: butyl 9-oxo-8-[2-(2-pyridinyl)ethyl]-2,8-diazaspiro[5.5]undecane-2-carboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.182017
• LogD (pH = 7.4): 2.2254057
• Log P: 2.22599
• 摩尔折射率: 103.3975 cm^3
• 极化性: 40.55286 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: 2.45
• LOG S: -2.71
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 7