2-(2-chloro-6-fluorophenyl)-1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]ethan-1-one

• ChemBase编号: 731462
• 分子式: C20H29ClFN3O2
• 平均质量: 397.9145632
• 单一同位素质量: 397.19323308
• SMILES: N1(C(=O)Cc2c(F)cccc2Cl)C[C@H]([C@H](C1)CO)CN1CCN(CCC1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCN(CC1)C)C(=O)Cc1c(F)cccc1Cl
• InChI: InChI=1S/C20H29ClFN3O2/c1-23-6-3-7-24(9-8-23)11-15-12-25(13-16(15)14-26)20(27)10-17-18(21)4-2-5-19(17)22/h2,4-5,15-16,26H,3,6-14H2,1H3/t15-,16-/m1/s1
• InChIKey: HOUNAMSVTMATJA-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-chloro-6-fluorophenyl)-1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(2-chloro-6-fluorophenyl)-1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]ethanone
• 别名: {(3R*,4R*)-1-[(2-chloro-6-fluorophenyl)acetyl]-4-[(4-methyl-1,4-diazepan-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): -2.6793442
• LogD (pH = 7.4): -1.1390569
• Log P: 0.95947546
• 摩尔折射率: 106.7887 cm^3
• 极化性: 41.093327 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: 0.73
• LOG S: -2.72
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 5