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

• ChemBase编号: 763906
• 分子式: C18H33N3O3
• 平均质量: 339.47292
• 单一同位素质量: 339.25219193
• SMILES: C12(N(CCN(C1)C1CCOCC1)C)CCN(C(=O)CC2)CCOC
• Canonical SMILES: COCCN1CCC2(CCC1=O)CN(CCN2C)C1CCOCC1
• InChI: InChI=1S/C18H33N3O3/c1-19-9-10-21(16-4-12-24-13-5-16)15-18(19)6-3-17(22)20(8-7-18)11-14-23-2/h16H,3-15H2,1-2H3
• InChIKey: QBPNOYCWAJBIGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(2-methoxyethyl)-1-methyl-4-(oxan-4-yl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 9-(2-methoxyethyl)-1-methyl-4-(oxan-4-yl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 9-(2-methoxyethyl)-1-methyl-4-(tetrahydro-2H-pyran-4-yl)-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): -3.9147978
• LogD (pH = 7.4): -2.5885847
• Log P: -0.532463
• 摩尔折射率: 95.168 cm^3
• 极化性: 37.348866 Å^3
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.61
• LOG S: -3.05
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 4