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

• ChemBase编号: 827608
• 分子式: C21H34N4O2
• 平均质量: 374.52026
• 单一同位素质量: 374.26817635
• SMILES: N1(C(=O)Cc2ccc(N(C)C)cc2)C[C@H]([C@H](C1)CO)CN1CCN(CC1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCN(CC1)C)C(=O)Cc1ccc(cc1)N(C)C
• InChI: InChI=1S/C21H34N4O2/c1-22(2)20-6-4-17(5-7-20)12-21(27)25-14-18(19(15-25)16-26)13-24-10-8-23(3)9-11-24/h4-7,18-19,26H,8-16H2,1-3H3/t18-,19-/m1/s1
• InChIKey: JCHZNWMXHXINMY-RTBURBONSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(dimethylamino)phenyl]-1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]ethan-1-one
• IUPAC传统名: 2-[4-(dimethylamino)phenyl]-1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]ethanone
• 别名: {(3R*,4R*)-1-{[4-(dimethylamino)phenyl]acetyl}-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): -2.72673
• LogD (pH = 7.4): -0.8849136
• Log P: 0.26081294
• 摩尔折射率: 111.3307 cm^3
• 极化性: 42.51274 Å^3
• 极化表面积: 50.26 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: 4
• 质子供体: 1
• Log P: -0.16
• LOG S: -3.1
• 极化表面积: 50.26 Å^2
• 可自由旋转的化学键: 6