8-(5-ethyl-1,3-oxazole-4-carbonyl)-2-[2-(1H-imidazol-4-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 455470
• 分子式: C20H27N5O3
• 平均质量: 385.46008
• 单一同位素质量: 385.21138975
• SMILES: c1(C(=O)N2CC3(CN(C(=O)CC3)CCc3nc[nH]c3)CCC2)ncoc1CC
• Canonical SMILES: CCc1ocnc1C(=O)N1CCCC2(C1)CCC(=O)N(C2)CCc1nc[nH]c1
• InChI: InChI=1S/C20H27N5O3/c1-2-16-18(23-14-28-16)19(27)25-8-3-6-20(12-25)7-4-17(26)24(11-20)9-5-15-10-21-13-22-15/h10,13-14H,2-9,11-12H2,1H3,(H,21,22)
• InChIKey: LIJSODDRUOFJEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(5-ethyl-1,3-oxazole-4-carbonyl)-2-[2-(1H-imidazol-4-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-(5-ethyl-1,3-oxazole-4-carbonyl)-2-[2-(1H-imidazol-4-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-[(5-ethyl-1,3-oxazol-4-yl)carbonyl]-2-[2-(1H-imidazol-4-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 13.101818
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5030185
• LogD (pH = 7.4): 0.23399633
• Log P: 0.2860022
• 摩尔折射率: 103.6936 cm^3
• 极化性: 39.238087 Å^3
• 极化表面积: 95.33 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: 1
• Log P: -0.53
• LOG S: -2.86
• 极化表面积: 95.33 Å^2
• 可自由旋转的化学键: 5