2-{8-[3-(2-ethyl-1H-imidazol-1-yl)propanoyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl}acetic acid

• ChemBase编号: 580268
• 分子式: C17H24N4O5
• 平均质量: 364.39626
• 单一同位素质量: 364.17466989
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)CCn1c(ncc1)CC)CC2)CC(=O)O
• Canonical SMILES: CCc1nccn1CCC(=O)N1CCC2(CC1)CN(C(=O)O2)CC(=O)O
• InChI: InChI=1S/C17H24N4O5/c1-2-13-18-6-10-19(13)7-3-14(22)20-8-4-17(5-9-20)12-21(11-15(23)24)16(25)26-17/h6,10H,2-5,7-9,11-12H2,1H3,(H,23,24)
• InChIKey: HRBORZCUAWAXHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{8-[3-(2-ethyl-1H-imidazol-1-yl)propanoyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl}acetic acid
• IUPAC传统名: {8-[3-(2-ethylimidazol-1-yl)propanoyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl}acetic acid
• 别名: {8-[3-(2-ethyl-1H-imidazol-1-yl)propanoyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]dec-3-yl}acetic acid

理论计算性质

JChem

• Acid pKa: 3.5312133
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.9461434
• LogD (pH = 7.4): -2.3372242
• Log P: -1.934038
• 摩尔折射率: 90.7278 cm^3
• 极化性: 35.16852 Å^3
• 极化表面积: 104.97 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.27
• LOG S: -3.4
• 极化表面积: 104.97 Å^2
• 可自由旋转的化学键: 6