9-[(5-ethylpyridin-2-yl)methyl]-2-[2-(pyridin-2-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 641237
• 分子式: C24H32N4O
• 平均质量: 392.53708
• 单一同位素质量: 392.25761166
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1ncc(cc1)CC)CC2)CCc1ncccc1
• Canonical SMILES: CCc1ccc(nc1)CN1CCC2(CC1)CCC(=O)N(C2)CCc1ccccn1
• InChI: InChI=1S/C24H32N4O/c1-2-20-6-7-22(26-17-20)18-27-15-11-24(12-16-27)10-8-23(29)28(19-24)14-9-21-5-3-4-13-25-21/h3-7,13,17H,2,8-12,14-16,18-19H2,1H3
• InChIKey: RRUMSSUALHGUBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(5-ethylpyridin-2-yl)methyl]-2-[2-(pyridin-2-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[(5-ethylpyridin-2-yl)methyl]-2-[2-(pyridin-2-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(5-ethylpyridin-2-yl)methyl]-2-(2-pyridin-2-ylethyl)-2,9-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): 0.19774866
• LogD (pH = 7.4): 1.9521292
• Log P: 2.4462607
• 摩尔折射率: 115.3588 cm^3
• 极化性: 45.11234 Å^3
• 极化表面积: 49.33 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: 2.15
• LOG S: -2.6
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 6