9-(2-methoxyethyl)-1-methyl-4-[2-oxo-2-(piperidin-1-yl)ethyl]-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 471755
• 分子式: C20H36N4O3
• 平均质量: 380.52484
• 单一同位素质量: 380.27874103
• SMILES: C12(N(CCN(CC(=O)N3CCCCC3)C1)C)CCN(C(=O)CC2)CCOC
• Canonical SMILES: COCCN1CCC2(CCC1=O)CN(CCN2C)CC(=O)N1CCCCC1
• InChI: InChI=1S/C20H36N4O3/c1-21-12-13-22(16-19(26)23-9-4-3-5-10-23)17-20(21)7-6-18(25)24(11-8-20)14-15-27-2/h3-17H2,1-2H3
• InChIKey: WXPMCQIDTHMOQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(2-methoxyethyl)-1-methyl-4-[2-oxo-2-(piperidin-1-yl)ethyl]-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 9-(2-methoxyethyl)-1-methyl-4-[2-oxo-2-(piperidin-1-yl)ethyl]-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 9-(2-methoxyethyl)-1-methyl-4-(2-oxo-2-piperidin-1-ylethyl)-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.2992816
• LogD (pH = 7.4): -1.5318159
• Log P: -0.5248902
• 摩尔折射率: 106.5347 cm^3
• 极化性: 41.55312 Å^3
• 极化表面积: 56.33 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: 5
• 质子供体: 0
• Log P: 0.75
• LOG S: -2.62
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 5