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

• ChemBase编号: 685417
• 分子式: C21H34N4O2
• 平均质量: 374.52026
• 单一同位素质量: 374.26817635
• SMILES: N1(C(=O)CN(Cc2ccccc2)C)C[C@H]([C@H](C1)CO)CN1CCN(CC1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCN(CC1)C)C(=O)CN(Cc1ccccc1)C
• InChI: InChI=1S/C21H34N4O2/c1-22-8-10-24(11-9-22)13-19-14-25(15-20(19)17-26)21(27)16-23(2)12-18-6-4-3-5-7-18/h3-7,19-20,26H,8-17H2,1-2H3/t19-,20-/m1/s1
• InChIKey: PBZIOGYEMNXWTK-WOJBJXKFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.417339
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.809759
• LogD (pH = 7.4): -1.4887936
• Log P: -0.065599136
• 摩尔折射率: 110.2218 cm^3
• 极化性: 42.902378 Å^3
• 极化表面积: 50.26 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: 5
• 质子供体: 1
• Log P: 0.09
• LOG S: -3.32
• 极化表面积: 50.26 Å^2
• 可自由旋转的化学键: 7