N-methyl-2-[1-(2-methylpropyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(1,2-oxazol-3-ylmethyl)acetamide

• ChemBase编号: 652446
• 分子式: C18H27N5O4
• 平均质量: 377.43808
• 单一同位素质量: 377.20630437
• SMILES: N1(C(=O)N(C2(C1=O)CCNCC2)CC(C)C)CC(=O)N(Cc1nocc1)C
• Canonical SMILES: CC(CN1C(=O)N(C(=O)C21CCNCC2)CC(=O)N(Cc1ccon1)C)C
• InChI: InChI=1S/C18H27N5O4/c1-13(2)10-23-17(26)22(16(25)18(23)5-7-19-8-6-18)12-15(24)21(3)11-14-4-9-27-20-14/h4,9,13,19H,5-8,10-12H2,1-3H3
• InChIKey: UOJQXECYFSDYCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-[1-(2-methylpropyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(1,2-oxazol-3-ylmethyl)acetamide
• IUPAC传统名: N-methyl-2-[1-(2-methylpropyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(1,2-oxazol-3-ylmethyl)acetamide
• 别名: 2-(1-isobutyl-2,4-dioxo-1,3,8-triazaspiro[4.5]dec-3-yl)-N-(isoxazol-3-ylmethyl)-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 16.101295
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.8170917
• LogD (pH = 7.4): -3.1193676
• Log P: -0.5977766
• 摩尔折射率: 98.0125 cm^3
• 极化性: 37.726765 Å^3
• 极化表面积: 98.99 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.39
• LOG S: -2.93
• 极化表面积: 98.99 Å^2
• 可自由旋转的化学键: 6