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

• ChemBase编号: 528337
• 分子式: C22H28N4O
• 平均质量: 364.48392
• 单一同位素质量: 364.22631154
• SMILES: N1(C(=O)CCC2(C1)CN(Cc1ccncc1)CCC2)CCc1ncccc1
• Canonical SMILES: O=C1CCC2(CN1CCc1ccccn1)CCCN(C2)Cc1ccncc1
• InChI: InChI=1S/C22H28N4O/c27-21-5-10-22(18-26(21)15-8-20-4-1-2-11-24-20)9-3-14-25(17-22)16-19-6-12-23-13-7-19/h1-2,4,6-7,11-13H,3,5,8-10,14-18H2
• InChIKey: RIRLOGYPBKXOCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(pyridin-2-yl)ethyl]-8-(pyridin-4-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-[2-(pyridin-2-yl)ethyl]-8-(pyridin-4-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-(2-pyridin-2-ylethyl)-8-(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): -1.3460895
• LogD (pH = 7.4): 0.45320788
• Log P: 1.5627062
• 摩尔折射率: 106.0848 cm^3
• 极化性: 41.50202 Å^3
• 极化表面积: 49.33 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: 4
• 质子供体: 0
• Log P: 1.29
• LOG S: -1.66
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 5