4-{[7-(2-methoxyethyl)-6-oxo-2,7-diazaspiro[4.5]decan-2-yl]methyl}-N-methylbenzamide

• ChemBase编号: 463921
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: C12(C(=O)N(CCC2)CCOC)CN(Cc2ccc(C(=O)NC)cc2)CC1
• Canonical SMILES: COCCN1CCCC2(C1=O)CCN(C2)Cc1ccc(cc1)C(=O)NC
• InChI: InChI=1S/C20H29N3O3/c1-21-18(24)17-6-4-16(5-7-17)14-22-11-9-20(15-22)8-3-10-23(19(20)25)12-13-26-2/h4-7H,3,8-15H2,1-2H3,(H,21,24)
• InChIKey: BBOGEVHGISGQGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[7-(2-methoxyethyl)-6-oxo-2,7-diazaspiro[4.5]decan-2-yl]methyl}-N-methylbenzamide
• IUPAC传统名: 4-{[7-(2-methoxyethyl)-6-oxo-2,7-diazaspiro[4.5]decan-2-yl]methyl}-N-methylbenzamide
• 别名: 4-{[7-(2-methoxyethyl)-6-oxo-2,7-diazaspiro[4.5]dec-2-yl]methyl}-N-methylbenzamide

理论计算性质

JChem

• Acid pKa: 14.851255
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.462635
• LogD (pH = 7.4): -1.1003804
• Log P: 0.89389247
• 摩尔折射率: 102.2322 cm^3
• 极化性: 39.07113 Å^3
• 极化表面积: 61.88 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: 4
• 质子供体: 1
• Log P: 0.53
• LOG S: -2.27
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6