2-(4-butyl-2,3-dioxopiperazin-1-yl)-2-phenyl-N-[(1s,4s)-4-aminocyclohexyl]acetamide

• ChemBase编号: 738605
• 分子式: C22H32N4O3
• 平均质量: 400.51448
• 单一同位素质量: 400.2474409
• SMILES: N1(C(=O)C(=O)N(CC1)CCCC)C(C(=O)N[C@@H]1CC[C@H](N)CC1)c1ccccc1
• Canonical SMILES: CCCCN1CCN(C(=O)C1=O)C(c1ccccc1)C(=O)N[C@@H]1CC[C@@H](CC1)N
• InChI: InChI=1S/C22H32N4O3/c1-2-3-13-25-14-15-26(22(29)21(25)28)19(16-7-5-4-6-8-16)20(27)24-18-11-9-17(23)10-12-18/h4-8,17-19H,2-3,9-15,23H2,1H3,(H,24,27)/t17-,18+,19?
• InChIKey: XBUKKGZLJBUSPV-DFNIBXOVSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-butyl-2,3-dioxopiperazin-1-yl)-2-phenyl-N-[(1s,4s)-4-aminocyclohexyl]acetamide
• IUPAC传统名: 2-(4-butyl-2,3-dioxopiperazin-1-yl)-2-phenyl-N-[(1s,4s)-4-aminocyclohexyl]acetamide
• 别名: N-(cis-4-aminocyclohexyl)-2-(4-butyl-2,3-dioxopiperazin-1-yl)-2-phenylacetamide

理论计算性质

JChem

• Acid pKa: 15.242616
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.7165328
• LogD (pH = 7.4): -1.2632636
• Log P: 1.306258
• 摩尔折射率: 111.077 cm^3
• 极化性: 43.490673 Å^3
• 极化表面积: 95.74 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.56
• LOG S: -4.3
• 极化表面积: 95.74 Å^2
• 可自由旋转的化学键: 7