1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-2-phenylethane-1,2-dione

• ChemBase编号: 680552
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: N1(C(=O)C(=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)C(=O)c1ccccc1
• InChI: InChI=1S/C19H27N3O3/c1-20-7-9-21(10-8-20)11-16-12-22(13-17(16)14-23)19(25)18(24)15-5-3-2-4-6-15/h2-6,16-17,23H,7-14H2,1H3/t16-,17-/m1/s1
• InChIKey: VYADKNMNFPSVRT-IAGOWNOFSA-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]-2-phenylethane-1,2-dione
• IUPAC传统名: 1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-2-phenylethane-1,2-dione
• 别名: 2-{(3R*,4R*)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl}-2-oxo-1-phenylethanone

理论计算性质

JChem

• Acid pKa: 15.417321
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.2752504
• LogD (pH = 7.4): -0.5373654
• Log P: 0.032262452
• 摩尔折射率: 97.7922 cm^3
• 极化性: 37.741417 Å^3
• 极化表面积: 64.09 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: 1
• Log P: -1.35
• LOG S: -1.88
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 5