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

• ChemBase编号: 573560
• 分子式: C20H30ClN3O2
• 平均质量: 379.9241
• 单一同位素质量: 379.2026549
• SMILES: N1(C(=O)CCc2c(Cl)cccc2)C[C@H]([C@H](C1)CO)CN1CCN(CC1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCN(CC1)C)C(=O)CCc1ccccc1Cl
• InChI: InChI=1S/C20H30ClN3O2/c1-22-8-10-23(11-9-22)12-17-13-24(14-18(17)15-25)20(26)7-6-16-4-2-3-5-19(16)21/h2-5,17-18,25H,6-15H2,1H3/t17-,18-/m1/s1
• InChIKey: JBIIWDSNGRITEF-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-chlorophenyl)-1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]propan-1-one
• IUPAC传统名: 3-(2-chlorophenyl)-1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]propan-1-one
• 别名: {(3R*,4R*)-1-[3-(2-chlorophenyl)propanoyl]-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.41734
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6918507
• LogD (pH = 7.4): 0.05698015
• Log P: 1.2013824
• 摩尔折射率: 106.3079 cm^3
• 极化性: 41.3992 Å^3
• 极化表面积: 47.02 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: 0.83
• LOG S: -2.68
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 6