2-[2-(1H-imidazol-4-yl)ethyl]-8-(1H-imidazol-4-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 421796
• 分子式: C18H26N6O
• 平均质量: 342.43864
• 单一同位素质量: 342.21680948
• SMILES: N1(C(=O)CCC2(C1)CN(Cc1nc[nH]c1)CCC2)CCc1nc[nH]c1
• Canonical SMILES: O=C1CCC2(CN1CCc1nc[nH]c1)CCCN(C2)Cc1nc[nH]c1
• InChI: InChI=1S/C18H26N6O/c25-17-2-5-18(12-24(17)7-3-15-8-19-13-21-15)4-1-6-23(11-18)10-16-9-20-14-22-16/h8-9,13-14H,1-7,10-12H2,(H,19,21)(H,20,22)
• InChIKey: UUTGYQODULYXKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(1H-imidazol-4-yl)ethyl]-8-(1H-imidazol-4-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-[2-(1H-imidazol-4-yl)ethyl]-8-(1H-imidazol-4-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-[2-(1H-imidazol-4-yl)ethyl]-8-(1H-imidazol-4-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 12.693548
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.8761036
• LogD (pH = 7.4): -0.6184113
• Log P: -0.15741703
• 摩尔折射率: 95.786 cm^3
• 极化性: 36.93134 Å^3
• 极化表面积: 80.91 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: 2
• Log P: -0.49
• LOG S: -2.59
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 5