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

• ChemBase编号: 775243
• 分子式: C19H27ClFN3O2
• 平均质量: 383.8879832
• 单一同位素质量: 383.17758302
• SMILES: N1(C(=O)Cc2c(cc(cc2)F)Cl)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(cc1Cl)F
• InChI: InChI=1S/C19H27ClFN3O2/c1-22-4-6-23(7-5-22)10-15-11-24(12-16(15)13-25)19(26)8-14-2-3-17(21)9-18(14)20/h2-3,9,15-16,25H,4-8,10-13H2,1H3/t15-,16-/m1/s1
• InChIKey: BYYFXFJSVBPBGF-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-chloro-4-fluorophenyl)-1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(2-chloro-4-fluorophenyl)-1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]ethanone
• 别名: {(3R*,4R*)-1-[(2-chloro-4-fluorophenyl)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): -1.9937172
• LogD (pH = 7.4): -0.24488653
• Log P: 0.8995157
• 摩尔折射率: 101.9233 cm^3
• 极化性: 39.259834 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: -0.07
• LOG S: -3.25
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 5