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

• ChemBase编号: 702768
• 分子式: C20H38N4O2
• 平均质量: 366.54132
• 单一同位素质量: 366.29947648
• SMILES: C12(N(CCN(C1)C1CCN(CC1)CC)C)CCN(C(=O)CC2)CCOC
• Canonical SMILES: COCCN1CCC2(CCC1=O)CN(CCN2C)C1CCN(CC1)CC
• InChI: InChI=1S/C20H38N4O2/c1-4-22-10-6-18(7-11-22)24-14-13-21(2)20(17-24)8-5-19(25)23(12-9-20)15-16-26-3/h18H,4-17H2,1-3H3
• InChIKey: BXGIJZXVXXJVEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-ethylpiperidin-4-yl)-9-(2-methoxyethyl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 4-(1-ethylpiperidin-4-yl)-9-(2-methoxyethyl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 4-(1-ethylpiperidin-4-yl)-9-(2-methoxyethyl)-1-methyl-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): -6.4278374
• LogD (pH = 7.4): -3.4588428
• Log P: -0.11003503
• 摩尔折射率: 106.8922 cm^3
• 极化性: 41.8591 Å^3
• 极化表面积: 39.26 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: 0.88
• LOG S: -2.62
• 极化表面积: 39.26 Å^2
• 可自由旋转的化学键: 5