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

• ChemBase编号: 515621
• 分子式: C18H24ClFN2O2
• 平均质量: 354.8467632
• 单一同位素质量: 354.15103392
• SMILES: N1(C(=O)Cc2c(cc(cc2)F)Cl)C[C@H]([C@H](C1)CO)CN1CCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCC1)C(=O)Cc1ccc(cc1Cl)F
• InChI: InChI=1S/C18H24ClFN2O2/c19-17-8-16(20)4-3-13(17)7-18(24)22-10-14(15(11-22)12-23)9-21-5-1-2-6-21/h3-4,8,14-15,23H,1-2,5-7,9-12H2/t14-,15-/m1/s1
• InChIKey: BJYPBOGKIOVPCH-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-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(2-chloro-4-fluorophenyl)-1-[(3R,4R)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethanone
• 别名: [(3R*,4R*)-1-[(2-chloro-4-fluorophenyl)acetyl]-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.41734
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.9106439
• LogD (pH = 7.4): -0.57925445
• Log P: 1.4581935
• 摩尔折射率: 93.4142 cm^3
• 极化性: 35.897846 Å^3
• 极化表面积: 43.78 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: 3
• 质子供体: 1
• Log P: 1.3
• LOG S: -2.9
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5