ethyl 5-{3-oxa-9-azaspiro[5.5]undecan-9-ylmethyl}-2-oxo-2,3-dihydro-1H-imidazole-4-carboxylate

• ChemBase编号: 454284
• 分子式: C16H25N3O4
• 平均质量: 323.3874
• 单一同位素质量: 323.1845063
• SMILES: c1(c([nH]c(=O)[nH]1)CN1CCC2(CC1)CCOCC2)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1[nH]c(=O)[nH]c1CN1CCC2(CC1)CCOCC2
• InChI: InChI=1S/C16H25N3O4/c1-2-23-14(20)13-12(17-15(21)18-13)11-19-7-3-16(4-8-19)5-9-22-10-6-16/h2-11H2,1H3,(H2,17,18,21)
• InChIKey: FBKLCOCBINMCPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-{3-oxa-9-azaspiro[5.5]undecan-9-ylmethyl}-2-oxo-2,3-dihydro-1H-imidazole-4-carboxylate
• IUPAC传统名: ethyl 5-{3-oxa-9-azaspiro[5.5]undecan-9-ylmethyl}-2-oxo-1,3-dihydroimidazole-4-carboxylate
• 别名: ethyl 5-(3-oxa-9-azaspiro[5.5]undec-9-ylmethyl)-2-oxo-2,3-dihydro-1H-imidazole-4-carboxylate

理论计算性质

JChem

• Acid pKa: 8.862656
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.2054014
• LogD (pH = 7.4): 0.2553519
• Log P: 0.35905594
• 摩尔折射率: 86.9722 cm^3
• 极化性: 33.15523 Å^3
• 极化表面积: 79.9 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: 5
• 质子供体: 2
• Log P: 2.53
• LOG S: -3.72
• 极化表面积: 87.42 Å^2
• 可自由旋转的化学键: 5