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

• ChemBase编号: 490265
• 分子式: C23H28N4O2
• 平均质量: 392.49402
• 单一同位素质量: 392.22122616
• SMILES: N1(C(=O)CCC2(C1)CN(C(=O)CCc1ccncc1)CCC2)Cc1ccncc1
• Canonical SMILES: O=C(N1CCCC2(C1)CCC(=O)N(C2)Cc1ccncc1)CCc1ccncc1
• InChI: InChI=1S/C23H28N4O2/c28-21(3-2-19-5-11-24-12-6-19)26-15-1-9-23(17-26)10-4-22(29)27(18-23)16-20-7-13-25-14-8-20/h5-8,11-14H,1-4,9-10,15-18H2
• InChIKey: HWFAGCKKGUQCDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[3-(pyridin-4-yl)propanoyl]-2-(pyridin-4-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-[3-(pyridin-4-yl)propanoyl]-2-(pyridin-4-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-(pyridin-4-ylmethyl)-8-(3-pyridin-4-ylpropanoyl)-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): 0.7993815
• LogD (pH = 7.4): 1.0221908
• Log P: 1.0255513
• 摩尔折射率: 110.8891 cm^3
• 极化性: 43.01982 Å^3
• 极化表面积: 66.4 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: 0.94
• LOG S: -1.56
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 5