2-[2-(pyridin-2-yl)ethyl]-8-(pyrimidin-5-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 604025
• 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(Cc1cncnc1)CCC2)CCc1ncccc1
• Canonical SMILES: O=C1CCC2(CN1CCc1ccccn1)CCCN(C2)Cc1cncnc1
• InChI: InChI=1S/C21H27N5O/c27-20-5-8-21(16-26(20)11-6-19-4-1-2-9-24-19)7-3-10-25(15-21)14-18-12-22-17-23-13-18/h1-2,4,9,12-13,17H,3,5-8,10-11,14-16H2
• InChIKey: QZKVCTZDGPSOKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(pyridin-2-yl)ethyl]-8-(pyrimidin-5-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-[2-(pyridin-2-yl)ethyl]-8-(pyrimidin-5-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-(2-pyridin-2-ylethyl)-8-(pyrimidin-5-ylmethyl)-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): -1.5296278
• LogD (pH = 7.4): 0.25864068
• Log P: 0.8568683
• 摩尔折射率: 104.906 cm^3
• 极化性: 40.60578 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: 0.23
• LOG S: -2.07
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 5