9-{[2-(ethylamino)pyrimidin-5-yl]methyl}-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 707470
• 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)CCN(Cc1cnc(nc1)NCC)CC2)Cc1ccncc1
• Canonical SMILES: CCNc1ncc(cn1)CN1CCC2(CC1)CCC(=O)N(C2)Cc1ccncc1
• InChI: InChI=1S/C22H30N6O/c1-2-24-21-25-13-19(14-26-21)15-27-11-7-22(8-12-27)6-3-20(29)28(17-22)16-18-4-9-23-10-5-18/h4-5,9-10,13-14H,2-3,6-8,11-12,15-17H2,1H3,(H,24,25,26)
• InChIKey: ORQOCDLDUUZZCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-{[2-(ethylamino)pyrimidin-5-yl]methyl}-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-{[2-(ethylamino)pyrimidin-5-yl]methyl}-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-{[2-(ethylamino)pyrimidin-5-yl]methyl}-2-(pyridin-4-ylmethyl)-2,9-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): -1.7041546
• LogD (pH = 7.4): 0.16998902
• Log P: 0.89084834
• 摩尔折射率: 115.7712 cm^3
• 极化性: 43.584766 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: 0.64
• LOG S: -1.32
• 极化表面积: 74.25 Å^2
• 可自由旋转的化学键: 6