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

• ChemBase编号: 839811
• 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(c1c(cncc1)C)CCC2)Cc1ncccc1
• Canonical SMILES: O=C1CCC2(CN1Cc1ccccn1)CCCN(C2)c1ccncc1C
• InChI: InChI=1S/C21H26N4O/c1-17-13-22-11-7-19(17)24-12-4-8-21(15-24)9-6-20(26)25(16-21)14-18-5-2-3-10-23-18/h2-3,5,7,10-11,13H,4,6,8-9,12,14-16H2,1H3
• InChIKey: HRTVAOATNNBAGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(3-methylpyridin-4-yl)-2-(pyridin-2-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-(3-methylpyridin-4-yl)-2-(pyridin-2-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-(3-methyl-4-pyridinyl)-2-(2-pyridinylmethyl)-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): 1.0035975
• LogD (pH = 7.4): 1.0804329
• Log P: 2.005762
• 摩尔折射率: 102.3125 cm^3
• 极化性: 39.189323 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