7-[4-methyl-3-(2-oxoimidazolidin-1-yl)benzoyl]-1-oxa-3,7-diazaspiro[4.5]decan-2-one

• ChemBase编号: 551555
• 分子式: C18H22N4O4
• 平均质量: 358.39168
• 单一同位素质量: 358.1641052
• SMILES: N1(C(=O)NCC1)c1cc(C(=O)N2CC3(OC(=O)NC3)CCC2)ccc1C
• Canonical SMILES: O=C1NCC2(O1)CCCN(C2)C(=O)c1ccc(c(c1)N1CCNC1=O)C
• InChI: InChI=1S/C18H22N4O4/c1-12-3-4-13(9-14(12)22-8-6-19-16(22)24)15(23)21-7-2-5-18(11-21)10-20-17(25)26-18/h3-4,9H,2,5-8,10-11H2,1H3,(H,19,24)(H,20,25)
• InChIKey: SALPKONQZFPGAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[4-methyl-3-(2-oxoimidazolidin-1-yl)benzoyl]-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 7-[4-methyl-3-(2-oxoimidazolidin-1-yl)benzoyl]-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• 别名: 7-[4-methyl-3-(2-oxo-1-imidazolidinyl)benzoyl]-1-oxa-3,7-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 12.570116
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.4640037
• LogD (pH = 7.4): 0.4640013
• Log P: 0.4640039
• 摩尔折射率: 93.7033 cm^3
• 极化性: 35.47945 Å^3
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.59
• LOG S: -2.62
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 2