2-[2-(1H-imidazol-4-yl)ethyl]-9-[3-(pyridin-3-yl)propanoyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 781215
• 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)CCN(C(=O)CCc1cnccc1)CC2)CCc1nc[nH]c1
• Canonical SMILES: O=C(N1CCC2(CC1)CCC(=O)N(C2)CCc1c[nH]cn1)CCc1cccnc1
• InChI: InChI=1S/C22H29N5O2/c28-20(4-3-18-2-1-10-23-14-18)26-12-8-22(9-13-26)7-5-21(29)27(16-22)11-6-19-15-24-17-25-19/h1-2,10,14-15,17H,3-9,11-13,16H2,(H,24,25)
• InChIKey: SWFRHXWYTUBSRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(1H-imidazol-4-yl)ethyl]-9-[3-(pyridin-3-yl)propanoyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-[2-(1H-imidazol-4-yl)ethyl]-9-[3-(pyridin-3-yl)propanoyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-[2-(1H-imidazol-4-yl)ethyl]-9-(3-pyridin-3-ylpropanoyl)-2,9-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): -0.5936015
• LogD (pH = 7.4): 0.23400287
• Log P: 0.28733093
• 摩尔折射率: 110.332 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: 0.47
• LOG S: -1.19
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 6