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

• ChemBase编号: 720115
• 分子式: C19H28ClN3O2
• 平均质量: 365.89752
• 单一同位素质量: 365.18700483
• SMILES: N1(C(=O)Cc2ccc(Cl)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)Cl
• InChI: InChI=1S/C19H28ClN3O2/c1-21-6-8-22(9-7-21)11-16-12-23(13-17(16)14-24)19(25)10-15-2-4-18(20)5-3-15/h2-5,16-17,24H,6-14H2,1H3/t16-,17-/m1/s1
• InChIKey: GSDGOUBMBSEGSL-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-chlorophenyl)-1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(4-chlorophenyl)-1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]ethanone
• 别名: {(3R*,4R*)-1-[(4-chlorophenyl)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: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.136419
• LogD (pH = 7.4): -0.38758847
• Log P: 0.75681376
• 摩尔折射率: 101.7069 cm^3
• 极化性: 39.55569 Å^3
• 极化表面积: 47.02 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: 4
• 质子供体: 1
• Log P: 0.32
• LOG S: -3.45
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 5