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

• ChemBase编号: 776459
• 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)Cc1cnccc1
• Canonical SMILES: O=C(N1CCC2(CC1)CCC(=O)N(C2)Cc1cccnc1)CCc1cccnc1
• InChI: InChI=1S/C23H28N4O2/c28-21(6-5-19-3-1-11-24-15-19)26-13-9-23(10-14-26)8-7-22(29)27(18-23)17-20-4-2-12-25-16-20/h1-4,11-12,15-16H,5-10,13-14,17-18H2
• InChIKey: ZSALEWAORSQWQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[3-(pyridin-3-yl)propanoyl]-2-(pyridin-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[3-(pyridin-3-yl)propanoyl]-2-(pyridin-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-(pyridin-3-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): 0.70545775
• LogD (pH = 7.4): 0.8673121
• Log P: 0.86964387
• 摩尔折射率: 111.0431 cm^3
• 极化性: 43.02023 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