ethyl 2-{1-methyl-9-pentanoyl-1,4,9-triazaspiro[5.5]undecan-4-yl}acetate

• ChemBase编号: 673566
• 分子式: C18H33N3O3
• 平均质量: 339.47292
• 单一同位素质量: 339.25219193
• SMILES: C12(N(CCN(C1)CC(=O)OCC)C)CCN(C(=O)CCCC)CC2
• Canonical SMILES: CCCCC(=O)N1CCC2(CC1)CN(CCN2C)CC(=O)OCC
• InChI: InChI=1S/C18H33N3O3/c1-4-6-7-16(22)21-10-8-18(9-11-21)15-20(13-12-19(18)3)14-17(23)24-5-2/h4-15H2,1-3H3
• InChIKey: JDCIKYJFFDBAOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-{1-methyl-9-pentanoyl-1,4,9-triazaspiro[5.5]undecan-4-yl}acetate
• IUPAC传统名: ethyl 2-{1-methyl-9-pentanoyl-1,4,9-triazaspiro[5.5]undecan-4-yl}acetate
• 别名: ethyl (1-methyl-9-pentanoyl-1,4,9-triazaspiro[5.5]undec-4-yl)acetate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.8516493
• LogD (pH = 7.4): -0.0774579
• Log P: 0.78511673
• 摩尔折射率: 95.0813 cm^3
• 极化性: 37.45649 Å^3
• 极化表面积: 53.09 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: 5
• 质子供体: 0
• Log P: 2.31
• LOG S: -3.65
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 7