ethyl 2-[7-(2-methylbenzoyl)-2,7-diazaspiro[4.5]decan-2-yl]acetate

• ChemBase编号: 618834
• 分子式: C20H28N2O3
• 平均质量: 344.44792
• 单一同位素质量: 344.20999277
• SMILES: C(=O)(N1CC2(CN(CC(=O)OCC)CC2)CCC1)c1c(C)cccc1
• Canonical SMILES: CCOC(=O)CN1CCC2(C1)CCCN(C2)C(=O)c1ccccc1C
• InChI: InChI=1S/C20H28N2O3/c1-3-25-18(23)13-21-12-10-20(14-21)9-6-11-22(15-20)19(24)17-8-5-4-7-16(17)2/h4-5,7-8H,3,6,9-15H2,1-2H3
• InChIKey: BHPNTAUHUIMOFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-[7-(2-methylbenzoyl)-2,7-diazaspiro[4.5]decan-2-yl]acetate
• IUPAC传统名: ethyl 2-[7-(2-methylbenzoyl)-2,7-diazaspiro[4.5]decan-2-yl]acetate
• 别名: ethyl [7-(2-methylbenzoyl)-2,7-diazaspiro[4.5]dec-2-yl]acetate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.9623658
• LogD (pH = 7.4): 2.2087922
• Log P: 2.3131273
• 摩尔折射率: 98.3549 cm^3
• 极化性: 37.858913 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5
• 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: -3.8
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5