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

• ChemBase编号: 370824
• 分子式: C21H34N4O2
• 平均质量: 374.52026
• 单一同位素质量: 374.26817635
• SMILES: N1(C(=O)CN2CCN(c3cc(ccc3)C)CC2)C[C@H]([C@H](C1)CO)CN(C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN(C)C)C(=O)CN1CCN(CC1)c1cccc(c1)C
• InChI: InChI=1S/C21H34N4O2/c1-17-5-4-6-20(11-17)24-9-7-23(8-10-24)15-21(27)25-13-18(12-22(2)3)19(14-25)16-26/h4-6,11,18-19,26H,7-10,12-16H2,1-3H3/t18-,19-/m1/s1
• InChIKey: PSPBFGWIXMUSMT-RTBURBONSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-2-[4-(3-methylphenyl)piperazin-1-yl]ethan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-2-[4-(3-methylphenyl)piperazin-1-yl]ethanone
• 别名: ((3R*,4R*)-4-[(dimethylamino)methyl]-1-{[4-(3-methylphenyl)piperazin-1-yl]acetyl}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): -3.8611515
• LogD (pH = 7.4): -1.2680172
• Log P: 0.61446935
• 摩尔折射率: 111.1489 cm^3
• 极化性: 42.4387 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: 1.09
• LOG S: -2.86
• 极化表面积: 50.26 Å^2
• 可自由旋转的化学键: 6