8-[(5-ethylpyridin-2-yl)methyl]-2-(2-methoxyethyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 393199
• 分子式: C20H31N3O2
• 平均质量: 345.47904
• 单一同位素质量: 345.24162725
• SMILES: N1(C(=O)CCC2(C1)CN(Cc1ncc(cc1)CC)CCC2)CCOC
• Canonical SMILES: COCCN1CC2(CCCN(C2)Cc2ccc(cn2)CC)CCC1=O
• InChI: InChI=1S/C20H31N3O2/c1-3-17-5-6-18(21-13-17)14-22-10-4-8-20(15-22)9-7-19(24)23(16-20)11-12-25-2/h5-6,13H,3-4,7-12,14-16H2,1-2H3
• InChIKey: NBCJZGMKPLHUCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(5-ethylpyridin-2-yl)methyl]-2-(2-methoxyethyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-[(5-ethylpyridin-2-yl)methyl]-2-(2-methoxyethyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-[(5-ethyl-2-pyridinyl)methyl]-2-(2-methoxyethyl)-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.35915792
• LogD (pH = 7.4): 1.3151022
• Log P: 1.7299074
• 摩尔折射率: 99.6154 cm^3
• 极化性: 38.94152 Å^3
• 极化表面积: 45.67 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: 0
• Log P: 1.59
• LOG S: -1.78
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 6