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

• ChemBase编号: 850998
• 分子式: C21H27N5O3
• 平均质量: 397.47078
• 单一同位素质量: 397.21138975
• SMILES: c1(C(=O)N2CC3(CN(C(=O)CC3)CCc3nc[nH]c3)CCC2)c(C2CC2)ocn1
• Canonical SMILES: O=C1CCC2(CN1CCc1nc[nH]c1)CCCN(C2)C(=O)c1ncoc1C1CC1
• InChI: InChI=1S/C21H27N5O3/c27-17-4-7-21(11-25(17)9-5-16-10-22-13-23-16)6-1-8-26(12-21)20(28)18-19(15-2-3-15)29-14-24-18/h10,13-15H,1-9,11-12H2,(H,22,23)
• InChIKey: PCANGRLMFCGLLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(5-cyclopropyl-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-cyclopropyl-1,3-oxazole-4-carbonyl)-2-[2-(1H-imidazol-4-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-[(5-cyclopropyl-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): -0.6017716
• LogD (pH = 7.4): 0.13524325
• Log P: 0.18724912
• 摩尔折射率: 106.363 cm^3
• 极化性: 40.353504 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: -0.47
• LOG S: -3.0
• 极化表面积: 95.33 Å^2
• 可自由旋转的化学键: 5