9-[2-(3-hydroxypiperidin-1-yl)acetyl]-2-[2-(1H-imidazol-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 755114
• 分子式: C21H33N5O3
• 平均质量: 403.51842
• 单一同位素质量: 403.25833994
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)CN1CC(O)CCC1)CC2)CCc1nc[nH]c1
• Canonical SMILES: OC1CCCN(C1)CC(=O)N1CCC2(CC1)CCC(=O)N(C2)CCc1c[nH]cn1
• InChI: InChI=1S/C21H33N5O3/c27-18-2-1-8-24(13-18)14-20(29)25-10-6-21(7-11-25)5-3-19(28)26(15-21)9-4-17-12-22-16-23-17/h12,16,18,27H,1-11,13-15H2,(H,22,23)
• InChIKey: QHNUIVDOHOLUAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[2-(3-hydroxypiperidin-1-yl)acetyl]-2-[2-(1H-imidazol-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[2-(3-hydroxypiperidin-1-yl)acetyl]-2-[2-(1H-imidazol-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(3-hydroxypiperidin-1-yl)acetyl]-2-[2-(1H-imidazol-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 13.094732
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.9028587
• LogD (pH = 7.4): -1.5220786
• Log P: -1.1069441
• 摩尔折射率: 110.0985 cm^3
• 极化性: 42.69796 Å^3
• 极化表面积: 92.77 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: -0.29
• LOG S: -3.2
• 极化表面积: 92.77 Å^2
• 可自由旋转的化学键: 5