9-(4,6-dimethylpyrimidin-2-yl)-2-[2-(pyridin-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 587988
• 分子式: C22H29N5O
• 平均质量: 379.49856
• 单一同位素质量: 379.23721057
• SMILES: c1(N2CCC3(CN(C(=O)CC3)CCc3ccncc3)CC2)nc(cc(n1)C)C
• Canonical SMILES: O=C1CCC2(CN1CCc1ccncc1)CCN(CC2)c1nc(C)cc(n1)C
• InChI: InChI=1S/C22H29N5O/c1-17-15-18(2)25-21(24-17)26-13-8-22(9-14-26)7-3-20(28)27(16-22)12-6-19-4-10-23-11-5-19/h4-5,10-11,15H,3,6-9,12-14,16H2,1-2H3
• InChIKey: OVZBBUZXMTVGMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(4,6-dimethylpyrimidin-2-yl)-2-[2-(pyridin-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(4,6-dimethylpyrimidin-2-yl)-2-[2-(pyridin-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-(4,6-dimethylpyrimidin-2-yl)-2-(2-pyridin-4-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): 1.5454336
• LogD (pH = 7.4): 1.7758719
• Log P: 1.779311
• 摩尔折射率: 110.6527 cm^3
• 极化性: 41.907272 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: 2.89
• LOG S: -3.13
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 4