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

• ChemBase编号: 504919
• 分子式: C16H29N3O2
• 平均质量: 295.42036
• 单一同位素质量: 295.22597718
• SMILES: N1(C(=O)CN2CCN(CC2)CC)C[C@]([C@@H](C1)C)(C1CC1)O
• Canonical SMILES: CCN1CCN(CC1)CC(=O)N1C[C@H]([C@](C1)(O)C1CC1)C
• InChI: InChI=1S/C16H29N3O2/c1-3-17-6-8-18(9-7-17)11-15(20)19-10-13(2)16(21,12-19)14-4-5-14/h13-14,21H,3-12H2,1-2H3/t13-,16+/m1/s1
• InChIKey: SPKDPDYWHWOLHZ-CJNGLKHVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.934373
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.4036298
• LogD (pH = 7.4): -0.655794
• Log P: -0.045740776
• 摩尔折射率: 83.5939 cm^3
• 极化性: 32.89506 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: 0.18
• LOG S: -2.82
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 4