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

• ChemBase编号: 445536
• 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)N1CC(c2n(ccn2)CC2CCC2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nccn1CC1CCC1)CN1C(=O)CNC1=O
• InChI: InChI=1S/C18H25N5O3/c24-15-9-20-18(26)23(15)12-16(25)21-7-2-5-14(11-21)17-19-6-8-22(17)10-13-3-1-4-13/h6,8,13-14H,1-5,7,9-12H2,(H,20,26)
• InChIKey: VKZHOZJXOLQQEZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.812563
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8957648
• LogD (pH = 7.4): -0.2579268
• Log P: -0.22912523
• 摩尔折射率: 94.1204 cm^3
• 极化性: 36.202103 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: 0.02
• LOG S: -3.15
• 极化表面积: 87.54 Å^2
• 可自由旋转的化学键: 5