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

• ChemBase编号: 346512
• 分子式: C22H31N3O4
• 平均质量: 401.49924
• 单一同位素质量: 401.23145649
• SMILES: N1(C(=O)C(=O)N(CC1)CCCC)C(C(=O)N[C@@H]1CC[C@H](CC1)O)c1ccccc1
• Canonical SMILES: CCCCN1CCN(C(=O)C1=O)C(c1ccccc1)C(=O)N[C@@H]1CC[C@H](CC1)O
• InChI: InChI=1S/C22H31N3O4/c1-2-3-13-24-14-15-25(22(29)21(24)28)19(16-7-5-4-6-8-16)20(27)23-17-9-11-18(26)12-10-17/h4-8,17-19,26H,2-3,9-15H2,1H3,(H,23,27)/t17-,18-,19?
• InChIKey: CXLPBVHFQMVDMT-GAZRBOARSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.900341
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4131397
• LogD (pH = 7.4): 1.4131397
• Log P: 1.4131397
• 摩尔折射率: 109.4195 cm^3
• 极化性: 42.599648 Å^3
• 极化表面积: 89.95 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: 0.51
• LOG S: -4.31
• 极化表面积: 89.95 Å^2
• 可自由旋转的化学键: 7