9-[3-(pyridin-3-yl)propanoyl]-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 456006
• 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)CCN(C(=O)CCc1cnccc1)CC2)Cc1ccncc1
• Canonical SMILES: O=C(N1CCC2(CC1)CCC(=O)N(C2)Cc1ccncc1)CCc1cccnc1
• InChI: InChI=1S/C23H28N4O2/c28-21(4-3-19-2-1-11-25-16-19)26-14-9-23(10-15-26)8-5-22(29)27(18-23)17-20-6-12-24-13-7-20/h1-2,6-7,11-13,16H,3-5,8-10,14-15,17-18H2
• InChIKey: MURAZVOWJARCAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[3-(pyridin-3-yl)propanoyl]-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[3-(pyridin-3-yl)propanoyl]-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-(pyridin-4-ylmethyl)-9-(3-pyridin-3-ylpropanoyl)-2,9-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): 0.66812825
• LogD (pH = 7.4): 0.8667021
• Log P: 0.86964387
• 摩尔折射率: 111.0431 cm^3
• 极化性: 43.019974 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: 0.81
• LOG S: -1.45
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 5