2-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-2-oxo-N-phenylacetamide

• ChemBase编号: 619533
• 分子式: C19H28N4O3
• 平均质量: 360.45062
• 单一同位素质量: 360.21614078
• SMILES: N1(C(=O)C(=O)Nc2ccccc2)C[C@H]([C@H](C1)CO)CN1CCN(CC1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCN(CC1)C)C(=O)C(=O)Nc1ccccc1
• InChI: InChI=1S/C19H28N4O3/c1-21-7-9-22(10-8-21)11-15-12-23(13-16(15)14-24)19(26)18(25)20-17-5-3-2-4-6-17/h2-6,15-16,24H,7-14H2,1H3,(H,20,25)/t15-,16-/m1/s1
• InChIKey: RQRAKDGQCFSVBD-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-2-oxo-N-phenylacetamide
• IUPAC传统名: 2-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-2-oxo-N-phenylacetamide
• 别名: 2-{(3R*,4R*)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl}-2-oxo-N-phenylacetamide

理论计算性质

JChem

• Acid pKa: 11.265597
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.195787
• LogD (pH = 7.4): -1.4504874
• Log P: -0.2876747
• 摩尔折射率: 102.2524 cm^3
• 极化性: 38.89712 Å^3
• 极化表面积: 76.12 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.52
• LOG S: -1.84
• 极化表面积: 76.12 Å^2
• 可自由旋转的化学键: 5