9-(5-propylpyrimidin-4-yl)-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 682347
• 分子式: C22H29N5O
• 平均质量: 379.49856
• 单一同位素质量: 379.23721057
• SMILES: N1(C(=O)CCC2(C1)CCN(c1ncncc1CCC)CC2)Cc1ccncc1
• Canonical SMILES: CCCc1cncnc1N1CCC2(CC1)CCC(=O)N(C2)Cc1ccncc1
• InChI: InChI=1S/C22H29N5O/c1-2-3-19-14-24-17-25-21(19)26-12-8-22(9-13-26)7-4-20(28)27(16-22)15-18-5-10-23-11-6-18/h5-6,10-11,14,17H,2-4,7-9,12-13,15-16H2,1H3
• InChIKey: PDFRXUDFIJBDNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(5-propylpyrimidin-4-yl)-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(5-propylpyrimidin-4-yl)-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-(5-propylpyrimidin-4-yl)-2-(pyridin-4-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): 2.297481
• LogD (pH = 7.4): 2.542435
• Log P: 2.5461395
• 摩尔折射率: 111.3254 cm^3
• 极化性: 41.979877 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: 1.98
• LOG S: -2.36
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 5