2-(2-chlorophenoxy)-1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]ethan-1-one

• ChemBase编号: 770921
• 分子式: C19H28ClN3O3
• 平均质量: 381.89692
• 单一同位素质量: 381.18191945
• SMILES: N1(C(=O)COc2c(Cl)cccc2)C[C@H]([C@H](C1)CO)CN1CCN(CC1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCN(CC1)C)C(=O)COc1ccccc1Cl
• InChI: InChI=1S/C19H28ClN3O3/c1-21-6-8-22(9-7-21)10-15-11-23(12-16(15)13-24)19(25)14-26-18-5-3-2-4-17(18)20/h2-5,15-16,24H,6-14H2,1H3/t15-,16-/m1/s1
• InChIKey: GQNLIERPUPESQB-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-chlorophenoxy)-1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(2-chlorophenoxy)-1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]ethanone
• 别名: {(3R*,4R*)-1-[(2-chlorophenoxy)acetyl]-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.388311
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.453855
• LogD (pH = 7.4): -0.7050245
• Log P: 0.43937752
• 摩尔折射率: 102.9471 cm^3
• 极化性: 40.27251 Å^3
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.09
• LOG S: -3.22
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 6