2-[4-methyl-3-(2-oxoimidazolidin-1-yl)benzoyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 344054
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: N1(C(=O)NCC1)c1cc(C(=O)N2CC3(C(=O)NCCC3)CC2)ccc1C
• Canonical SMILES: O=C1NCCN1c1cc(ccc1C)C(=O)N1CCC2(C1)CCCNC2=O
• InChI: InChI=1S/C19H24N4O3/c1-13-3-4-14(11-15(13)23-10-8-21-18(23)26)16(24)22-9-6-19(12-22)5-2-7-20-17(19)25/h3-4,11H,2,5-10,12H2,1H3,(H,20,25)(H,21,26)
• InChIKey: PXGRRTLLBOPDTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-methyl-3-(2-oxoimidazolidin-1-yl)benzoyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-[4-methyl-3-(2-oxoimidazolidin-1-yl)benzoyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[4-methyl-3-(2-oxo-1-imidazolidinyl)benzoyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 13.914174
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.3332744
• LogD (pH = 7.4): 0.3332745
• Log P: 0.33327463
• 摩尔折射率: 97.2705 cm^3
• 极化性: 36.58029 Å^3
• 极化表面积: 81.75 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: 3
• 质子供体: 2
• Log P: -1.72
• LOG S: -1.64
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 2