8-{[2-(ethylamino)pyrimidin-5-yl]methyl}-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 746623
• 分子式: C22H30N6O
• 平均质量: 394.5132
• 单一同位素质量: 394.24810961
• SMILES: N1(C(=O)CCC2(C1)CN(Cc1cnc(nc1)NCC)CCC2)Cc1cnccc1
• Canonical SMILES: CCNc1ncc(cn1)CN1CCCC2(C1)CCC(=O)N(C2)Cc1cccnc1
• InChI: InChI=1S/C22H30N6O/c1-2-24-21-25-12-19(13-26-21)14-27-10-4-7-22(16-27)8-6-20(29)28(17-22)15-18-5-3-9-23-11-18/h3,5,9,11-13H,2,4,6-8,10,14-17H2,1H3,(H,24,25,26)
• InChIKey: AGYSGPDJLKCBCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{[2-(ethylamino)pyrimidin-5-yl]methyl}-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-{[2-(ethylamino)pyrimidin-5-yl]methyl}-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-{[2-(ethylamino)pyrimidin-5-yl]methyl}-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 16.007002
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.3818845
• LogD (pH = 7.4): 0.4309464
• Log P: 1.0467558
• 摩尔折射率: 115.6172 cm^3
• 极化性: 43.585022 Å^3
• 极化表面积: 74.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.77
• LOG S: -1.43
• 极化表面积: 74.25 Å^2
• 可自由旋转的化学键: 6