9-[2-(5-methyl-1H-pyrazol-1-yl)acetyl]-2-[2-(pyridin-3-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 737931
• 分子式: C22H29N5O2
• 平均质量: 395.49796
• 单一同位素质量: 395.23212519
• SMILES: n1(CC(=O)N2CCC3(CN(C(=O)CC3)CCc3cnccc3)CC2)nccc1C
• Canonical SMILES: O=C(N1CCC2(CC1)CCC(=O)N(C2)CCc1cccnc1)Cn1nccc1C
• InChI: InChI=1S/C22H29N5O2/c1-18-5-11-24-27(18)16-21(29)25-13-8-22(9-14-25)7-4-20(28)26(17-22)12-6-19-3-2-10-23-15-19/h2-3,5,10-11,15H,4,6-9,12-14,16-17H2,1H3
• InChIKey: IOYYMHHJOZDEEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[2-(5-methyl-1H-pyrazol-1-yl)acetyl]-2-[2-(pyridin-3-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[2-(5-methylpyrazol-1-yl)acetyl]-2-[2-(pyridin-3-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(5-methyl-1H-pyrazol-1-yl)acetyl]-2-(2-pyridin-3-ylethyl)-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): 0.30786183
• LogD (pH = 7.4): 0.39775586
• Log P: 0.39906526
• 摩尔折射率: 122.1841 cm^3
• 极化性: 42.501675 Å^3
• 极化表面积: 71.33 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: 1.18
• LOG S: -1.79
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 5