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

• ChemBase编号: 748179
• 分子式: C21H27N5O
• 平均质量: 365.47198
• 单一同位素质量: 365.22156051
• SMILES: N1(C(=O)CCC2(C1)CN(c1nc(ncc1)C)CCC2)CCc1ncccc1
• Canonical SMILES: Cc1nccc(n1)N1CCCC2(C1)CCC(=O)N(C2)CCc1ccccn1
• InChI: InChI=1S/C21H27N5O/c1-17-22-12-7-19(24-17)25-13-4-9-21(15-25)10-6-20(27)26(16-21)14-8-18-5-2-3-11-23-18/h2-3,5,7,11-12H,4,6,8-10,13-16H2,1H3
• InChIKey: JIXPOAQEWISCDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(2-methylpyrimidin-4-yl)-2-[2-(pyridin-2-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-(2-methylpyrimidin-4-yl)-2-[2-(pyridin-2-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-(2-methylpyrimidin-4-yl)-2-(2-pyridin-2-ylethyl)-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4384662
• LogD (pH = 7.4): 2.3045003
• Log P: 2.3393805
• 摩尔折射率: 105.7298 cm^3
• 极化性: 40.141808 Å^3
• 极化表面积: 62.22 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: 1.37
• LOG S: -1.74
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 4