9-(5-ethyl-1,3-oxazole-4-carbonyl)-2-[2-(1H-imidazol-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 328512
• 分子式: C20H27N5O3
• 平均质量: 385.46008
• 单一同位素质量: 385.21138975
• SMILES: c1(C(=O)N2CCC3(CN(C(=O)CC3)CCc3nc[nH]c3)CC2)ncoc1CC
• Canonical SMILES: CCc1ocnc1C(=O)N1CCC2(CC1)CCC(=O)N(C2)CCc1c[nH]cn1
• InChI: InChI=1S/C20H27N5O3/c1-2-16-18(23-14-28-16)19(27)24-9-6-20(7-10-24)5-3-17(26)25(12-20)8-4-15-11-21-13-22-15/h11,13-14H,2-10,12H2,1H3,(H,21,22)
• InChIKey: KJAOYQCKCUFYMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(5-ethyl-1,3-oxazole-4-carbonyl)-2-[2-(1H-imidazol-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(5-ethyl-1,3-oxazole-4-carbonyl)-2-[2-(1H-imidazol-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(5-ethyl-1,3-oxazol-4-yl)carbonyl]-2-[2-(1H-imidazol-4-yl)ethyl]-2,9-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): -0.65892595
• LogD (pH = 7.4): 0.07808887
• Log P: 0.13009474
• 摩尔折射率: 103.8476 cm^3
• 极化性: 39.23809 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: -0.66
• LOG S: -2.75
• 极化表面积: 95.33 Å^2
• 可自由旋转的化学键: 5