8-(4-methylpyridin-2-yl)-2-[2-(pyridin-2-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 827061
• 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)CN(c1nccc(c1)C)CCC2)CCc1ncccc1
• Canonical SMILES: Cc1ccnc(c1)N1CCCC2(C1)CCC(=O)N(C2)CCc1ccccn1
• InChI: InChI=1S/C22H28N4O/c1-18-7-12-24-20(15-18)25-13-4-9-22(16-25)10-6-21(27)26(17-22)14-8-19-5-2-3-11-23-19/h2-3,5,7,11-12,15H,4,6,8-10,13-14,16-17H2,1H3
• InChIKey: UAIVISMNEHJNEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(4-methylpyridin-2-yl)-2-[2-(pyridin-2-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-(4-methylpyridin-2-yl)-2-[2-(pyridin-2-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-(4-methyl-2-pyridinyl)-2-[2-(2-pyridinyl)ethyl]-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): 1.4931359
• LogD (pH = 7.4): 2.6226034
• Log P: 2.8372324
• 摩尔折射率: 107.3254 cm^3
• 极化性: 41.036255 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: 3
• 质子供体: 0
• Log P: 2.38
• LOG S: -2.59
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4