4-(3-hydroxy-1,2-oxazole-5-carbonyl)-9-(2-hydroxyethyl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 836449
• 分子式: C16H24N4O5
• 平均质量: 352.38556
• 单一同位素质量: 352.17466989
• SMILES: c1(C(=O)N2CC3(N(CC2)C)CCN(C(=O)CC3)CCO)cc(no1)O
• Canonical SMILES: OCCN1CCC2(CCC1=O)CN(CCN2C)C(=O)c1onc(c1)O
• InChI: InChI=1S/C16H24N4O5/c1-18-6-7-20(15(24)12-10-13(22)17-25-12)11-16(18)3-2-14(23)19(5-4-16)8-9-21/h10,21H,2-9,11H2,1H3,(H,17,22)
• InChIKey: MSFXCKQPWLLSFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-hydroxy-1,2-oxazole-5-carbonyl)-9-(2-hydroxyethyl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 4-(3-hydroxy-1,2-oxazole-5-carbonyl)-9-(2-hydroxyethyl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 9-(2-hydroxyethyl)-4-[(3-hydroxy-5-isoxazolyl)carbonyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• Acid pKa: 5.4038
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.7849154
• LogD (pH = 7.4): -2.8525536
• Log P: -2.6418612
• 摩尔折射率: 90.4969 cm^3
• 极化性: 33.91946 Å^3
• 极化表面积: 110.35 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: -1.75
• LOG S: -1.58
• 极化表面积: 110.35 Å^2
• 可自由旋转的化学键: 3