3-hexyl-8-[2-(2-methyl-1H-imidazol-1-yl)propanoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 831260
• 分子式: C20H32N4O3
• 平均质量: 376.49308
• 单一同位素质量: 376.2474409
• SMILES: n1(C(C(=O)N2CCC3(OC(=O)N(C3)CCCCCC)CC2)C)c(ncc1)C
• Canonical SMILES: CCCCCCN1CC2(OC1=O)CCN(CC2)C(=O)C(n1ccnc1C)C
• InChI: InChI=1S/C20H32N4O3/c1-4-5-6-7-11-23-15-20(27-19(23)26)8-12-22(13-9-20)18(25)16(2)24-14-10-21-17(24)3/h10,14,16H,4-9,11-13,15H2,1-3H3
• InChIKey: LJZXIYAXZJTHGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hexyl-8-[2-(2-methyl-1H-imidazol-1-yl)propanoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-hexyl-8-[2-(2-methylimidazol-1-yl)propanoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-hexyl-8-[2-(2-methyl-1H-imidazol-1-yl)propanoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.7274278
• LogD (pH = 7.4): 1.5177597
• Log P: 1.7269454
• 摩尔折射率: 102.8864 cm^3
• 极化性: 40.04825 Å^3
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.77
• LOG S: -4.31
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 7