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

• ChemBase编号: 400869
• 分子式: C19H28N6O3
• 平均质量: 388.46402
• 单一同位素质量: 388.22228879
• SMILES: C1(NC(=O)N(C1)C)C(=O)N1CCC2(CN(C(=O)CC2)CCc2nc[nH]c2)CC1
• Canonical SMILES: O=C1CCC2(CN1CCc1c[nH]cn1)CCN(CC2)C(=O)C1NC(=O)N(C1)C
• InChI: InChI=1S/C19H28N6O3/c1-23-11-15(22-18(23)28)17(27)24-8-5-19(6-9-24)4-2-16(26)25(12-19)7-3-14-10-20-13-21-14/h10,13,15H,2-9,11-12H2,1H3,(H,20,21)(H,22,28)
• InChIKey: RMSPFXGIJPFAJC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.94799
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.513971
• LogD (pH = 7.4): -1.7769566
• Log P: -1.7249504
• 摩尔折射率: 102.2159 cm^3
• 极化性: 39.265575 Å^3
• 极化表面积: 101.64 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.85
• LOG S: -2.62
• 极化表面积: 101.64 Å^2
• 可自由旋转的化学键: 4