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

• ChemBase编号: 484753
• 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)CCN(Cc1ncccn1)CC2)CCc1ncccc1
• Canonical SMILES: O=C1CCC2(CN1CCc1ccccn1)CCN(CC2)Cc1ncccn1
• InChI: InChI=1S/C21H27N5O/c27-20-5-7-21(17-26(20)13-6-18-4-1-2-10-22-18)8-14-25(15-9-21)16-19-23-11-3-12-24-19/h1-4,10-12H,5-9,13-17H2
• InChIKey: NXPYVPANNZTDAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(pyridin-2-yl)ethyl]-9-(pyrimidin-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-[2-(pyridin-2-yl)ethyl]-9-(pyrimidin-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-(2-pyridin-2-ylethyl)-9-(pyrimidin-2-ylmethyl)-2,9-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): 0.18295574
• LogD (pH = 7.4): 1.2044829
• Log P: 1.2550251
• 摩尔折射率: 104.5707 cm^3
• 极化性: 40.60744 Å^3
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.09
• LOG S: -1.5
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 5