3-(2-{8-[2-(1H-imidazol-4-yl)ethyl]-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl}-2-oxoethyl)imidazolidine-2,4-dione

• ChemBase编号: 760812
• 分子式: C19H26N6O4
• 平均质量: 402.44754
• 单一同位素质量: 402.20155334
• SMILES: N1(C(=O)NCC1=O)CC(=O)N1CC2(CN(C(=O)CC2)CCc2nc[nH]c2)CCC1
• Canonical SMILES: O=C(N1CCCC2(C1)CCC(=O)N(C2)CCc1nc[nH]c1)CN1C(=O)CNC1=O
• InChI: InChI=1S/C19H26N6O4/c26-15-2-5-19(12-24(15)7-3-14-8-20-13-22-14)4-1-6-23(11-19)17(28)10-25-16(27)9-21-18(25)29/h8,13H,1-7,9-12H2,(H,20,22)(H,21,29)
• InChIKey: GRSUDRRKSMFIJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-{8-[2-(1H-imidazol-4-yl)ethyl]-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl}-2-oxoethyl)imidazolidine-2,4-dione
• IUPAC传统名: 3-(2-{8-[2-(1H-imidazol-4-yl)ethyl]-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl}-2-oxoethyl)imidazolidine-2,4-dione
• 别名: 3-(2-{8-[2-(1H-imidazol-4-yl)ethyl]-9-oxo-2,8-diazaspiro[5.5]undec-2-yl}-2-oxoethyl)imidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 12.138425
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.9322338
• LogD (pH = 7.4): -2.195226
• Log P: -2.143213
• 摩尔折射率: 102.3957 cm^3
• 极化性: 39.394024 Å^3
• 极化表面积: 118.71 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: -1.49
• LOG S: -2.17
• 极化表面积: 118.71 Å^2
• 可自由旋转的化学键: 5