3-(2-{4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-2-oxoethyl)imidazolidine-2,4-dione

• ChemBase编号: 493849
• 分子式: C18H25N5O3
• 平均质量: 359.4228
• 单一同位素质量: 359.19573969
• SMILES: N1(C(=O)NCC1=O)CC(=O)N1CCC(c2n(ccn2)CC2CCC2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1nccn1CC1CCC1)CN1C(=O)CNC1=O
• InChI: InChI=1S/C18H25N5O3/c24-15-10-20-18(26)23(15)12-16(25)21-7-4-14(5-8-21)17-19-6-9-22(17)11-13-2-1-3-13/h6,9,13-14H,1-5,7-8,10-12H2,(H,20,26)
• InChIKey: BDNPUPUOWSOCJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-{4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-2-oxoethyl)imidazolidine-2,4-dione
• IUPAC传统名: 3-(2-{4-[1-(cyclobutylmethyl)imidazol-2-yl]piperidin-1-yl}-2-oxoethyl)imidazolidine-2,4-dione
• 别名: 3-(2-{4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-2-oxoethyl)imidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 11.90745
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.065385
• LogD (pH = 7.4): -0.41556412
• Log P: -0.38503268
• 摩尔折射率: 94.2744 cm^3
• 极化性: 36.202187 Å^3
• 极化表面积: 87.54 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: -0.03
• LOG S: -3.1
• 极化表面积: 87.54 Å^2
• 可自由旋转的化学键: 5