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

• ChemBase编号: 764073
• 分子式: C22H26N4O
• 平均质量: 362.46804
• 单一同位素质量: 362.21066147
• SMILES: N1(C(=O)CCC2(C1)CN(c1ncc(C=C)cc1)CCC2)Cc1ccncc1
• Canonical SMILES: C=Cc1ccc(nc1)N1CCCC2(C1)CCC(=O)N(C2)Cc1ccncc1
• InChI: InChI=1S/C22H26N4O/c1-2-18-4-5-20(24-14-18)25-13-3-9-22(16-25)10-6-21(27)26(17-22)15-19-7-11-23-12-8-19/h2,4-5,7-8,11-12,14H,1,3,6,9-10,13,15-17H2
• InChIKey: RYDSFHPVMDONDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(5-ethenylpyridin-2-yl)-2-(pyridin-4-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-(5-ethenylpyridin-2-yl)-2-(pyridin-4-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-(4-pyridinylmethyl)-8-(5-vinyl-2-pyridinyl)-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9686292
• LogD (pH = 7.4): 2.7185555
• Log P: 2.7420282
• 摩尔折射率: 107.7933 cm^3
• 极化性: 40.945553 Å^3
• 极化表面积: 49.33 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: 3
• 质子供体: 0
• Log P: 2.5
• LOG S: -2.68
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4