2-{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}-2,8-diazaspiro[4.5]decane

• ChemBase编号: 709711
• 分子式: C18H23N5
• 平均质量: 309.40872
• 单一同位素质量: 309.19534576
• SMILES: c1(ncc(CN2CC3(CC2)CCNCC3)cn1)c1ncccc1
• Canonical SMILES: N1CCC2(CC1)CCN(C2)Cc1cnc(nc1)c1ccccn1
• InChI: InChI=1S/C18H23N5/c1-2-7-20-16(3-1)17-21-11-15(12-22-17)13-23-10-6-18(14-23)4-8-19-9-5-18/h1-3,7,11-12,19H,4-6,8-10,13-14H2
• InChIKey: OREQAUJMQPEQHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}-2,8-diazaspiro[4.5]decane
• IUPAC传统名: 2-{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}-2,8-diazaspiro[4.5]decane
• 别名: 2-[(2-pyridin-2-ylpyrimidin-5-yl)methyl]-2,8-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -5.0745363
• LogD (pH = 7.4): -2.831625
• Log P: 1.5041147
• 摩尔折射率: 101.7881 cm^3
• 极化性: 36.11535 Å^3
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.17
• LOG S: -1.45
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 3