N-{[3-(2-chlorophenyl)-1,2-oxazol-5-yl]methyl}-2,8-diazaspiro[4.5]decane-3-carboxamide

• ChemBase编号: 853921
• 分子式: C19H23ClN4O2
• 平均质量: 374.86452
• 单一同位素质量: 374.15095368
• SMILES: c1(noc(c1)CNC(=O)C1NCC2(C1)CCNCC2)c1c(Cl)cccc1
• Canonical SMILES: O=C(C1NCC2(C1)CCNCC2)NCc1onc(c1)c1ccccc1Cl
• InChI: InChI=1S/C19H23ClN4O2/c20-15-4-2-1-3-14(15)16-9-13(26-24-16)11-22-18(25)17-10-19(12-23-17)5-7-21-8-6-19/h1-4,9,17,21,23H,5-8,10-12H2,(H,22,25)
• InChIKey: FJUNCJBYJOTFPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(2-chlorophenyl)-1,2-oxazol-5-yl]methyl}-2,8-diazaspiro[4.5]decane-3-carboxamide
• IUPAC传统名: N-{[3-(2-chlorophenyl)-1,2-oxazol-5-yl]methyl}-2,8-diazaspiro[4.5]decane-3-carboxamide
• 别名: N-{[3-(2-chlorophenyl)-5-isoxazolyl]methyl}-2,8-diazaspiro[4.5]decane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.657304
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -4.8719096
• LogD (pH = 7.4): -3.581258
• Log P: 1.5687615
• 摩尔折射率: 100.3842 cm^3
• 极化性: 40.358227 Å^3
• 极化表面积: 79.19 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: 5
• 质子供体: 3
• Log P: 0.42
• LOG S: -2.29
• 极化表面积: 79.19 Å^2
• 可自由旋转的化学键: 4