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

• ChemBase编号: 732600
• 分子式: C19H26ClFN2O3
• 平均质量: 384.8727432
• 单一同位素质量: 384.1615986
• SMILES: N1(C(=O)Cc2c(cc(cc2)F)Cl)C[C@H]([C@H](C1)CO)CN1CCC(CC1)O
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCC(CC1)O)C(=O)Cc1ccc(cc1Cl)F
• InChI: InChI=1S/C19H26ClFN2O3/c20-18-8-16(21)2-1-13(18)7-19(26)23-10-14(15(11-23)12-24)9-22-5-3-17(25)4-6-22/h1-2,8,14-15,17,24-25H,3-7,9-12H2/t14-,15-/m1/s1
• InChIKey: JJXZVAMFTNZDSO-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-[(4-hydroxypiperidin-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-hydroxypiperidin-1-yl)methyl]pyrrolidin-1-yl]ethanone
• 别名: 1-{[(3R*,4R*)-1-[(2-chloro-4-fluorophenyl)acetyl]-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.981174
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.733938
• LogD (pH = 7.4): -1.068401
• Log P: 0.3704557
• 摩尔折射率: 99.5975 cm^3
• 极化性: 38.389088 Å^3
• 极化表面积: 64.01 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: 2
• Log P: 0.02
• LOG S: -3.33
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 5