ethyl 4-({7-methyl-6-oxo-2,7-diazaspiro[4.5]decane-2-carbonyl}amino)benzoate

• ChemBase编号: 489067
• 分子式: C19H25N3O4
• 平均质量: 359.4195
• 单一同位素质量: 359.1845063
• SMILES: C12(C(=O)N(CCC2)C)CN(C(=O)Nc2ccc(C(=O)OCC)cc2)CC1
• Canonical SMILES: CCOC(=O)c1ccc(cc1)NC(=O)N1CCC2(C1)CCCN(C2=O)C
• InChI: InChI=1S/C19H25N3O4/c1-3-26-16(23)14-5-7-15(8-6-14)20-18(25)22-12-10-19(13-22)9-4-11-21(2)17(19)24/h5-8H,3-4,9-13H2,1-2H3,(H,20,25)
• InChIKey: ZNRFFXGKKPBMEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-({7-methyl-6-oxo-2,7-diazaspiro[4.5]decane-2-carbonyl}amino)benzoate
• IUPAC传统名: ethyl 4-{7-methyl-6-oxo-2,7-diazaspiro[4.5]decane-2-carbonylamino}benzoate
• 别名: ethyl 4-{[(7-methyl-6-oxo-2,7-diazaspiro[4.5]dec-2-yl)carbonyl]amino}benzoate

理论计算性质

JChem

• Acid pKa: 12.642791
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6369565
• LogD (pH = 7.4): 1.6369544
• Log P: 1.6369567
• 摩尔折射率: 98.7779 cm^3
• 极化性: 37.1278 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.26
• LOG S: -2.9
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 4