8-[(2-ethylpyrimidin-5-yl)methyl]-2-(pyridin-4-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 829821
• 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)CN(Cc1cnc(nc1)CC)CCC2)Cc1ccncc1
• Canonical SMILES: CCc1ncc(cn1)CN1CCCC2(C1)CCC(=O)N(C2)Cc1ccncc1
• InChI: InChI=1S/C22H29N5O/c1-2-20-24-12-19(13-25-20)14-26-11-3-7-22(16-26)8-4-21(28)27(17-22)15-18-5-9-23-10-6-18/h5-6,9-10,12-13H,2-4,7-8,11,14-17H2,1H3
• InChIKey: KTJQCIJPSSLXFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(2-ethylpyrimidin-5-yl)methyl]-2-(pyridin-4-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-[(2-ethylpyrimidin-5-yl)methyl]-2-(pyridin-4-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-[(2-ethyl-5-pyrimidinyl)methyl]-2-(4-pyridinylmethyl)-2,8-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): -0.720163
• LogD (pH = 7.4): 1.1374096
• Log P: 1.7416612
• 摩尔折射率: 109.9801 cm^3
• 极化性: 42.36802 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: 5
• 质子供体: 0
• Log P: 0.5
• LOG S: -1.09
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 5