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

• ChemBase编号: 743502
• 分子式: C19H28N6O
• 平均质量: 356.46522
• 单一同位素质量: 356.23245955
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1nc(c[nH]1)C)CC2)CCc1nc[nH]c1
• Canonical SMILES: O=C1CCC2(CN1CCc1c[nH]cn1)CCN(CC2)Cc1[nH]cc(n1)C
• InChI: InChI=1S/C19H28N6O/c1-15-10-21-17(23-15)12-24-8-5-19(6-9-24)4-2-18(26)25(13-19)7-3-16-11-20-14-22-16/h10-11,14H,2-9,12-13H2,1H3,(H,20,22)(H,21,23)
• InChIKey: XSKIPGDJKTWGTL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.051295
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.7627227
• LogD (pH = 7.4): -0.5045682
• Log P: -0.19025975
• 摩尔折射率: 100.3807 cm^3
• 极化性: 38.69576 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: 0.35
• LOG S: -3.41
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 5