1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-4-phenylbutane-1,4-dione

• ChemBase编号: 596247
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: N1(C(=O)CCC(=O)c2ccccc2)C[C@H]([C@H](C1)CO)CN1CCN(CC1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCN(CC1)C)C(=O)CCC(=O)c1ccccc1
• InChI: InChI=1S/C21H31N3O3/c1-22-9-11-23(12-10-22)13-18-14-24(15-19(18)16-25)21(27)8-7-20(26)17-5-3-2-4-6-17/h2-6,18-19,25H,7-16H2,1H3/t18-,19-/m1/s1
• InChIKey: LTLWIEGDWCKZOR-RTBURBONSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-4-phenylbutane-1,4-dione
• IUPAC传统名: 1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-4-phenylbutane-1,4-dione
• 别名: 4-{(3R*,4R*)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl}-4-oxo-1-phenylbutan-1-one

理论计算性质

JChem

• Acid pKa: 14.833761
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.7403016
• LogD (pH = 7.4): -0.965671
• Log P: -0.102468945
• 摩尔折射率: 106.8906 cm^3
• 极化性: 41.427685 Å^3
• 极化表面积: 64.09 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: -0.31
• LOG S: -2.97
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 7