9-[2-(4-methyl-1H-pyrazol-1-yl)acetyl]-2-[2-(pyridin-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 760593
• 分子式: C22H29N5O2
• 平均质量: 395.49796
• 单一同位素质量: 395.23212519
• SMILES: n1(ncc(c1)C)CC(=O)N1CCC2(CN(C(=O)CC2)CCc2ccncc2)CC1
• Canonical SMILES: Cc1cnn(c1)CC(=O)N1CCC2(CC1)CCC(=O)N(C2)CCc1ccncc1
• InChI: InChI=1S/C22H29N5O2/c1-18-14-24-27(15-18)16-21(29)25-12-7-22(8-13-25)6-2-20(28)26(17-22)11-5-19-3-9-23-10-4-19/h3-4,9-10,14-15H,2,5-8,11-13,16-17H2,1H3
• InChIKey: JXXSUIJIKHJDFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[2-(4-methyl-1H-pyrazol-1-yl)acetyl]-2-[2-(pyridin-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[2-(4-methylpyrazol-1-yl)acetyl]-2-[2-(pyridin-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(4-methyl-1H-pyrazol-1-yl)acetyl]-2-(2-pyridin-4-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• LogD (pH = 7.4): 0.7111879
• Log P: 0.7129253
• 摩尔折射率: 122.0756 cm^3
• 极化性: 42.502808 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
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.5965299

Provided by Chembridge

• 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
• 质子受体: 4
• 质子供体: 0