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

• ChemBase编号: 505665
• 分子式: C21H35N5O
• 平均质量: 373.5355
• 单一同位素质量: 373.28416077
• SMILES: N1(C(=O)CCC2(C1)CCN(C1CCN(CC1)CC)CC2)CCc1nc[nH]c1
• Canonical SMILES: CCN1CCC(CC1)N1CCC2(CC1)CCC(=O)N(C2)CCc1c[nH]cn1
• InChI: InChI=1S/C21H35N5O/c1-2-24-10-5-19(6-11-24)25-13-8-21(9-14-25)7-3-20(27)26(16-21)12-4-18-15-22-17-23-18/h15,17,19H,2-14,16H2,1H3,(H,22,23)
• InChIKey: QAWFWZUTUMTATQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.102289
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -5.7147274
• LogD (pH = 7.4): -2.610163
• Log P: 0.38281462
• 摩尔折射率: 109.0945 cm^3
• 极化性: 42.364952 Å^3
• 极化表面积: 55.47 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: 1
• Log P: 1.46
• LOG S: -3.17
• 极化表面积: 55.47 Å^2
• 可自由旋转的化学键: 5