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

• ChemBase编号: 753982
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: c1(C(=O)N2CCC3(CN(C(=O)CC3)CCc3nc[nH]c3)CC2)onc(c1)C
• Canonical SMILES: O=C1CCC2(CN1CCc1c[nH]cn1)CCN(CC2)C(=O)c1onc(c1)C
• InChI: InChI=1S/C19H25N5O3/c1-14-10-16(27-22-14)18(26)23-8-5-19(6-9-23)4-2-17(25)24(12-19)7-3-15-11-20-13-21-15/h10-11,13H,2-9,12H2,1H3,(H,20,21)
• InChIKey: YSEFAWFSCMHJGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(1H-imidazol-4-yl)ethyl]-9-(3-methyl-1,2-oxazole-5-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-[2-(1H-imidazol-4-yl)ethyl]-9-(3-methyl-1,2-oxazole-5-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-[2-(1H-imidazol-4-yl)ethyl]-9-[(3-methylisoxazol-5-yl)carbonyl]-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): -1.2928358
• LogD (pH = 7.4): -0.55581987
• Log P: -0.503814
• 摩尔折射率: 99.7475 cm^3
• 极化性: 37.4081 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

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.43
• LOG S: -1.99
• 极化表面积: 95.33 Å^2
• 可自由旋转的化学键: 4