2-[2-(1H-imidazol-4-yl)ethyl]-8-[3-(pyridin-3-yl)propanoyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 405913
• 分子式: C22H29N5O2
• 平均质量: 395.49796
• 单一同位素质量: 395.23212519
• SMILES: N1(C(=O)CCC2(C1)CN(C(=O)CCc1cnccc1)CCC2)CCc1nc[nH]c1
• Canonical SMILES: O=C(N1CCCC2(C1)CCC(=O)N(C2)CCc1c[nH]cn1)CCc1cccnc1
• InChI: InChI=1S/C22H29N5O2/c28-20(5-4-18-3-1-10-23-13-18)26-11-2-8-22(15-26)9-6-21(29)27(16-22)12-7-19-14-24-17-25-19/h1,3,10,13-14,17H,2,4-9,11-12,15-16H2,(H,24,25)
• InChIKey: VKWIELVPRCPRDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(1H-imidazol-4-yl)ethyl]-8-[3-(pyridin-3-yl)propanoyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-[2-(1H-imidazol-4-yl)ethyl]-8-[3-(pyridin-3-yl)propanoyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-[2-(1H-imidazol-4-yl)ethyl]-8-(3-pyridin-3-ylpropanoyl)-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 13.101818
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.43769428
• LogD (pH = 7.4): 0.3899103
• Log P: 0.44323838
• 摩尔折射率: 110.178 cm^3
• 极化性: 42.5853 Å^3
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.6
• LOG S: -1.3
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 6