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

• ChemBase编号: 387193
• 分子式: C19H26F2N2O3
• 平均质量: 368.4181464
• 单一同位素质量: 368.19114914
• SMILES: N1(C(=O)Cc2cc(c(cc2)F)F)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(c(c1)F)F
• InChI: InChI=1S/C19H26F2N2O3/c20-17-2-1-13(7-18(17)21)8-19(26)23-10-14(15(11-23)12-24)9-22-5-3-16(25)4-6-22/h1-2,7,14-16,24-25H,3-6,8-12H2/t14-,15-/m1/s1
• InChIKey: AQKXPIVXOYEOKC-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,4-difluorophenyl)-1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-hydroxypiperidin-1-yl)methyl]pyrrolidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(3,4-difluorophenyl)-1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-hydroxypiperidin-1-yl)methyl]pyrrolidin-1-yl]ethanone
• 别名: 1-{[(3R*,4R*)-1-[(3,4-difluorophenyl)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): -3.1952808
• LogD (pH = 7.4): -1.5297438
• Log P: -0.09088704
• 摩尔折射率: 95.0091 cm^3
• 极化性: 36.198753 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: -0.17
• LOG S: -3.05
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 5