ethyl 2-[9-(2-ethylbutanoyl)-3,9-diazaspiro[5.5]undecan-3-yl]acetate

• ChemBase编号: 823176
• 分子式: C19H34N2O3
• 平均质量: 338.48486
• 单一同位素质量: 338.25694296
• SMILES: N1(C(=O)C(CC)CC)CCC2(CC1)CCN(CC(=O)OCC)CC2
• Canonical SMILES: CCOC(=O)CN1CCC2(CC1)CCN(CC2)C(=O)C(CC)CC
• InChI: InChI=1S/C19H34N2O3/c1-4-16(5-2)18(23)21-13-9-19(10-14-21)7-11-20(12-8-19)15-17(22)24-6-3/h16H,4-15H2,1-3H3
• InChIKey: ZLBVVSFWHZWJIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-[9-(2-ethylbutanoyl)-3,9-diazaspiro[5.5]undecan-3-yl]acetate
• IUPAC传统名: ethyl 2-[9-(2-ethylbutanoyl)-3,9-diazaspiro[5.5]undecan-3-yl]acetate
• 别名: ethyl [9-(2-ethylbutanoyl)-3,9-diazaspiro[5.5]undec-3-yl]acetate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.49249545
• LogD (pH = 7.4): 1.9918245
• Log P: 2.2109447
• 摩尔折射率: 95.9556 cm^3
• 极化性: 37.76767 Å^3
• 极化表面积: 49.85 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: 3.32
• LOG S: -4.5
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 7