9-[2-(1H-pyrazol-1-yl)butanoyl]-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 823730
• 分子式: C22H29N5O2
• 平均质量: 395.49796
• 单一同位素质量: 395.23212519
• SMILES: C(=O)(C(n1nccc1)CC)N1CCC2(CN(C(=O)CC2)Cc2ccncc2)CC1
• Canonical SMILES: CCC(C(=O)N1CCC2(CC1)CCC(=O)N(C2)Cc1ccncc1)n1cccn1
• InChI: InChI=1S/C22H29N5O2/c1-2-19(27-13-3-10-24-27)21(29)25-14-8-22(9-15-25)7-4-20(28)26(17-22)16-18-5-11-23-12-6-18/h3,5-6,10-13,19H,2,4,7-9,14-17H2,1H3
• InChIKey: XJHQUFZOOMMHKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[2-(1H-pyrazol-1-yl)butanoyl]-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[2-(pyrazol-1-yl)butanoyl]-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[2-(1H-pyrazol-1-yl)butanoyl]-2-(pyridin-4-ylmethyl)-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): 0.892421
• LogD (pH = 7.4): 1.0005084
• Log P: 1.0021293
• 摩尔折射率: 121.2973 cm^3
• 极化性: 42.57721 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: 1.05
• LOG S: -1.68
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 5