2-[7-(hydroxymethyl)-9-[2-(1H-imidazol-4-yl)acetyl]-3,9-diazaspiro[5.5]undecan-3-yl]acetamide

• ChemBase编号: 490617
• 分子式: C17H27N5O3
• 平均质量: 349.42798
• 单一同位素质量: 349.21138975
• SMILES: N1(C(=O)Cc2nc[nH]c2)CC(C2(CC1)CCN(CC(=O)N)CC2)CO
• Canonical SMILES: OCC1CN(CCC21CCN(CC2)CC(=O)N)C(=O)Cc1c[nH]cn1
• InChI: InChI=1S/C17H27N5O3/c18-15(24)10-21-4-1-17(2-5-21)3-6-22(9-13(17)11-23)16(25)7-14-8-19-12-20-14/h8,12-13,23H,1-7,9-11H2,(H2,18,24)(H,19,20)
• InChIKey: SBSYVBSLFQDWMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[7-(hydroxymethyl)-9-[2-(1H-imidazol-4-yl)acetyl]-3,9-diazaspiro[5.5]undecan-3-yl]acetamide
• IUPAC传统名: 2-[7-(hydroxymethyl)-9-[2-(1H-imidazol-4-yl)acetyl]-3,9-diazaspiro[5.5]undecan-3-yl]acetamide
• 别名: 2-[7-(hydroxymethyl)-9-(1H-imidazol-4-ylacetyl)-3,9-diazaspiro[5.5]undec-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 12.996817
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -5.0446596
• LogD (pH = 7.4): -2.6633015
• Log P: -2.1597884
• 摩尔折射率: 93.4629 cm^3
• 极化性: 36.078873 Å^3
• 极化表面积: 115.55 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: 3
• Log P: -2.45
• LOG S: -0.97
• 极化表面积: 115.55 Å^2
• 可自由旋转的化学键: 5