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

• ChemBase编号: 716320
• 分子式: C21H26N4O
• 平均质量: 350.45734
• 单一同位素质量: 350.21066147
• SMILES: N1(C(=O)CCC2(C1)CN(c1cc(ncc1)C)CCC2)Cc1ccncc1
• Canonical SMILES: Cc1nccc(c1)N1CCCC2(C1)CCC(=O)N(C2)Cc1ccncc1
• InChI: InChI=1S/C21H26N4O/c1-17-13-19(6-11-23-17)24-12-2-7-21(15-24)8-3-20(26)25(16-21)14-18-4-9-22-10-5-18/h4-6,9-11,13H,2-3,7-8,12,14-16H2,1H3
• InChIKey: ACUPJRRKKGWRAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(2-methylpyridin-4-yl)-2-(pyridin-4-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-(2-methylpyridin-4-yl)-2-(pyridin-4-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-(2-methylpyridin-4-yl)-2-(pyridin-4-ylmethyl)-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): -0.015327225
• LogD (pH = 7.4): 0.28637812
• Log P: 1.542239
• 摩尔折射率: 102.385 cm^3
• 极化性: 39.188267 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.76
• LOG S: -1.96
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3