4-{[9-(2-methoxyethyl)-1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecan-4-yl]methyl}-N-methylbenzamide

• ChemBase编号: 432164
• 分子式: C22H34N4O3
• 平均质量: 402.53036
• 单一同位素质量: 402.26309097
• SMILES: C12(N(CCN(C1)Cc1ccc(C(=O)NC)cc1)C)CCN(C(=O)CC2)CCOC
• Canonical SMILES: COCCN1CCC2(CCC1=O)CN(CCN2C)Cc1ccc(cc1)C(=O)NC
• InChI: InChI=1S/C22H34N4O3/c1-23-21(28)19-6-4-18(5-7-19)16-25-13-12-24(2)22(17-25)9-8-20(27)26(11-10-22)14-15-29-3/h4-7H,8-17H2,1-3H3,(H,23,28)
• InChIKey: QKAQXGZYNFVMDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[9-(2-methoxyethyl)-1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecan-4-yl]methyl}-N-methylbenzamide
• IUPAC传统名: 4-{[9-(2-methoxyethyl)-1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecan-4-yl]methyl}-N-methylbenzamide
• 别名: 4-{[9-(2-methoxyethyl)-1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodec-4-yl]methyl}-N-methylbenzamide

理论计算性质

JChem

• Acid pKa: 14.851252
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.8302844
• LogD (pH = 7.4): -1.180871
• Log P: 0.30514035
• 摩尔折射率: 115.2802 cm^3
• 极化性: 44.278336 Å^3
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.07
• LOG S: -3.38
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 6