9-[(3-methylpyridin-2-yl)methyl]-2-(pyridin-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 739085
• 分子式: C22H28N4O
• 平均质量: 364.48392
• 单一同位素质量: 364.22631154
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1ncccc1C)CC2)Cc1ncccc1
• Canonical SMILES: O=C1CCC2(CN1Cc1ccccn1)CCN(CC2)Cc1ncccc1C
• InChI: InChI=1S/C22H28N4O/c1-18-5-4-12-24-20(18)16-25-13-9-22(10-14-25)8-7-21(27)26(17-22)15-19-6-2-3-11-23-19/h2-6,11-12H,7-10,13-17H2,1H3
• InChIKey: VRSWJZSVLWSZFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(3-methylpyridin-2-yl)methyl]-2-(pyridin-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[(3-methylpyridin-2-yl)methyl]-2-(pyridin-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(3-methylpyridin-2-yl)methyl]-2-(pyridin-2-ylmethyl)-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): -0.70803803
• LogD (pH = 7.4): 1.0706849
• Log P: 1.7646793
• 摩尔折射率: 106.0584 cm^3
• 极化性: 41.424076 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.08
• LOG S: -1.48
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4