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

• ChemBase编号: 567028
• 分子式: C16H31N3O2
• 平均质量: 297.43624
• 单一同位素质量: 297.24162725
• SMILES: N1(C(=O)CN2CCN(CC2)CC)C[C@]([C@@H](C1)C)(C(C)C)O
• Canonical SMILES: CCN1CCN(CC1)CC(=O)N1C[C@H]([C@](C1)(O)C(C)C)C
• InChI: InChI=1S/C16H31N3O2/c1-5-17-6-8-18(9-7-17)11-15(20)19-10-14(4)16(21,12-19)13(2)3/h13-14,21H,5-12H2,1-4H3/t14-,16-/m1/s1
• InChIKey: XBBGZCHLYIIELO-GDBMZVCRSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-ethylpiperazin-1-yl)-1-[(3R,4R)-3-hydroxy-4-methyl-3-(propan-2-yl)pyrrolidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(4-ethylpiperazin-1-yl)-1-[(3R,4R)-3-hydroxy-3-isopropyl-4-methylpyrrolidin-1-yl]ethanone
• 别名: (3R*,4R*)-1-[(4-ethyl-1-piperazinyl)acetyl]-3-isopropyl-4-methyl-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 13.95186
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9399037
• LogD (pH = 7.4): -0.19206809
• Log P: 0.41798514
• 摩尔折射率: 85.3961 cm^3
• 极化性: 33.62167 Å^3
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.69
• LOG S: -1.96
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 4