2-[1-(hydroxymethyl)-9-[2-(1H-pyrazol-1-yl)acetyl]-3,9-diazaspiro[5.5]undecan-3-yl]acetamide

• ChemBase编号: 779206
• 分子式: C17H27N5O3
• 平均质量: 349.42798
• 单一同位素质量: 349.21138975
• SMILES: C(=O)(N1CCC2(C(CN(CC(=O)N)CC2)CO)CC1)Cn1nccc1
• Canonical SMILES: OCC1CN(CCC21CCN(CC2)C(=O)Cn1cccn1)CC(=O)N
• InChI: InChI=1S/C17H27N5O3/c18-15(24)11-20-7-2-17(14(10-20)13-23)3-8-21(9-4-17)16(25)12-22-6-1-5-19-22/h1,5-6,14,23H,2-4,7-13H2,(H2,18,24)
• InChIKey: IYFHCUHYUUYDFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(hydroxymethyl)-9-[2-(1H-pyrazol-1-yl)acetyl]-3,9-diazaspiro[5.5]undecan-3-yl]acetamide
• IUPAC传统名: 2-[1-(hydroxymethyl)-9-[2-(pyrazol-1-yl)acetyl]-3,9-diazaspiro[5.5]undecan-3-yl]acetamide
• 别名: 2-[1-(hydroxymethyl)-9-(1H-pyrazol-1-ylacetyl)-3,9-diazaspiro[5.5]undec-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.356295
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.4134817
• LogD (pH = 7.4): -2.6880906
• Log P: -2.1590736
• 摩尔折射率: 104.5605 cm^3
• 极化性: 36.07409 Å^3
• 极化表面积: 104.69 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: 5
• 质子供体: 2
• Log P: -1.69
• LOG S: -1.61
• 极化表面积: 104.69 Å^2
• 可自由旋转的化学键: 5