1-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]-3-{1-oxaspiro[4.4]nonan-3-yl}urea

• ChemBase编号: 842836
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: N1(c2cc(NC(=O)NC3CC4(OC3)CCCC4)ccc2C)C(=O)CCC1
• Canonical SMILES: O=C(Nc1ccc(c(c1)N1CCCC1=O)C)NC1COC2(C1)CCCC2
• InChI: InChI=1S/C20H27N3O3/c1-14-6-7-15(11-17(14)23-10-4-5-18(23)24)21-19(25)22-16-12-20(26-13-16)8-2-3-9-20/h6-7,11,16H,2-5,8-10,12-13H2,1H3,(H2,21,22,25)
• InChIKey: UTCYAMFKCSNFLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]-3-{1-oxaspiro[4.4]nonan-3-yl}urea
• IUPAC传统名: 1-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]-3-{1-oxaspiro[4.4]nonan-3-yl}urea
• 别名: N-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]-N'-1-oxaspiro[4.4]non-3-ylurea

理论计算性质

JChem

• Acid pKa: 13.643997
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1229844
• LogD (pH = 7.4): 2.1229842
• Log P: 2.1229844
• 摩尔折射率: 100.3227 cm^3
• 极化性: 38.08093 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.37
• LOG S: -3.83
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 3