2-(4-ethylpiperazin-1-yl)-1-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]ethan-1-one

• ChemBase编号: 695338
• 分子式: C15H29N3O2
• 平均质量: 283.40966
• 单一同位素质量: 283.22597718
• SMILES: N1(C(=O)CN2CCN(CC2)CC)CC([C@](C1)(O)C)(C)C
• Canonical SMILES: CCN1CCN(CC1)CC(=O)N1C[C@](C(C1)(C)C)(C)O
• InChI: InChI=1S/C15H29N3O2/c1-5-16-6-8-17(9-7-16)10-13(19)18-11-14(2,3)15(4,20)12-18/h20H,5-12H2,1-4H3/t15-/m0/s1
• InChIKey: ZBQRYWIWTLVPBA-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-ethylpiperazin-1-yl)-1-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(4-ethylpiperazin-1-yl)-1-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]ethanone
• 别名: (3R)-1-[(4-ethyl-1-piperazinyl)acetyl]-3,4,4-trimethyl-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.157993
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.3320873
• LogD (pH = 7.4): -0.58480585
• Log P: 0.022841489
• 摩尔折射率: 80.7434 cm^3
• 极化性: 31.781088 Å^3
• 极化表面积: 47.02 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: 1
• Log P: 0.35
• LOG S: -2.88
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 3