9-[5-(propan-2-yl)pyrimidin-4-yl]-2-[2-(pyridin-2-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 491474
• 分子式: C23H31N5O
• 平均质量: 393.52514
• 单一同位素质量: 393.25286064
• SMILES: c1(c(C(C)C)cncn1)N1CCC2(CN(C(=O)CC2)CCc2ncccc2)CC1
• Canonical SMILES: O=C1CCC2(CN1CCc1ccccn1)CCN(CC2)c1ncncc1C(C)C
• InChI: InChI=1S/C23H31N5O/c1-18(2)20-15-24-17-26-22(20)27-13-9-23(10-14-27)8-6-21(29)28(16-23)12-7-19-5-3-4-11-25-19/h3-5,11,15,17-18H,6-10,12-14,16H2,1-2H3
• InChIKey: WXOOCTWMAHYVJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[5-(propan-2-yl)pyrimidin-4-yl]-2-[2-(pyridin-2-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(5-isopropylpyrimidin-4-yl)-2-[2-(pyridin-2-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-(5-isopropylpyrimidin-4-yl)-2-(2-pyridin-2-ylethyl)-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): 2.5331774
• LogD (pH = 7.4): 2.704565
• Log P: 2.7070746
• 摩尔折射率: 115.4502 cm^3
• 极化性: 43.8235 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: 4
• 质子供体: 0
• Log P: 2.34
• LOG S: -2.77
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 5