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

• ChemBase编号: 732567
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: c1(C(=O)N2CC3(CN(C(=O)CC3)CCc3nc[nH]c3)CCC2)ncoc1C
• Canonical SMILES: O=C1CCC2(CN1CCc1nc[nH]c1)CCCN(C2)C(=O)c1ncoc1C
• InChI: InChI=1S/C19H25N5O3/c1-14-17(22-13-27-14)18(26)24-7-2-5-19(11-24)6-3-16(25)23(10-19)8-4-15-9-20-12-21-15/h9,12-13H,2-8,10-11H2,1H3,(H,20,21)
• InChIKey: XWURLMIPRMNDSJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 99.1696 cm^3
• 极化性: 37.40771 Å^3
• 极化表面积: 95.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 13.101818
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.025541
• LogD (pH = 7.4): -0.28852606
• Log P: -0.2365202

Provided by Chembridge

• 极化表面积: 95.33 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 1
• Log P: -1.06
• LOG S: -2.31