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

• ChemBase编号: 534619
• 分子式: C18H24ClFN2O3
• 平均质量: 370.8461632
• 单一同位素质量: 370.14594854
• SMILES: N1(C(=O)Cc2c(cc(cc2)F)Cl)C[C@H]([C@H](C1)CO)CN1CCOCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCOCC1)C(=O)Cc1ccc(cc1Cl)F
• InChI: InChI=1S/C18H24ClFN2O3/c19-17-8-16(20)2-1-13(17)7-18(24)22-10-14(15(11-22)12-23)9-21-3-5-25-6-4-21/h1-2,8,14-15,23H,3-7,9-12H2/t14-,15-/m1/s1
• InChIKey: KXSSFFRPVUIPJH-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-chloro-4-fluorophenyl)-1-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(2-chloro-4-fluorophenyl)-1-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]ethanone
• 别名: [(3R*,4R*)-1-[(2-chloro-4-fluorophenyl)acetyl]-4-(morpholin-4-ylmethyl)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): -0.8192803
• LogD (pH = 7.4): 0.64033365
• Log P: 0.8338957
• 摩尔折射率: 94.9477 cm^3
• 极化性: 36.62934 Å^3
• 极化表面积: 53.01 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: 0.21
• LOG S: -3.39
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5