2-[(4-chlorophenyl)methyl]-8-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 652903
• 分子式: C20H25ClN4O2
• 平均质量: 388.8911
• 单一同位素质量: 388.16660374
• SMILES: N1(C(=O)CC2(C1)CCN(Cc1nc(on1)CC)CC2)Cc1ccc(Cl)cc1
• Canonical SMILES: CCc1onc(n1)CN1CCC2(CC1)CN(C(=O)C2)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C20H25ClN4O2/c1-2-18-22-17(23-27-18)13-24-9-7-20(8-10-24)11-19(26)25(14-20)12-15-3-5-16(21)6-4-15/h3-6H,2,7-14H2,1H3
• InChIKey: DQZQECYZGHFCEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-chlorophenyl)methyl]-8-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-[(4-chlorophenyl)methyl]-8-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-(4-chlorobenzyl)-8-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0894806
• LogD (pH = 7.4): 2.86251
• Log P: 2.8907373
• 摩尔折射率: 105.7736 cm^3
• 极化性: 40.216377 Å^3
• 极化表面积: 62.47 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: 0
• Log P: 2.76
• LOG S: -4.39
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 5