N-cycloheptyl-2-{2-cyclopropyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl}-2-oxoacetamide

• ChemBase编号: 782033
• 分子式: C19H28N4O3
• 平均质量: 360.45062
• 单一同位素质量: 360.21614078
• SMILES: C1(=NC2(C(=O)N1)CCN(C(=O)C(=O)NC1CCCCCC1)CC2)C1CC1
• Canonical SMILES: O=C(C(=O)N1CCC2(CC1)N=C(NC2=O)C1CC1)NC1CCCCCC1
• InChI: InChI=1S/C19H28N4O3/c24-16(20-14-5-3-1-2-4-6-14)17(25)23-11-9-19(10-12-23)18(26)21-15(22-19)13-7-8-13/h13-14H,1-12H2,(H,20,24)(H,21,22,26)
• InChIKey: HXFSSBGQFFVSHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cycloheptyl-2-{2-cyclopropyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl}-2-oxoacetamide
• IUPAC传统名: N-cycloheptyl-2-{2-cyclopropyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl}-2-oxoacetamide
• 别名: N-cycloheptyl-2-(2-cyclopropyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl)-2-oxoacetamide

理论计算性质

JChem

• Acid pKa: 12.6449
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.7723036
• LogD (pH = 7.4): 0.7777254
• Log P: 0.7777972
• 摩尔折射率: 95.7168 cm^3
• 极化性: 37.214233 Å^3
• 极化表面积: 90.87 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: 4
• 质子供体: 2
• Log P: -1.13
• LOG S: -2.17
• 极化表面积: 90.87 Å^2
• 可自由旋转的化学键: 3