1-{[(3R,4R)-1-(3,4-difluorobenzoyl)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}piperidin-4-ol

• ChemBase编号: 340141
• 分子式: C18H24F2N2O3
• 平均质量: 354.3915664
• 单一同位素质量: 354.17549908
• SMILES: N1(C(=O)c2cc(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)c1ccc(c(c1)F)F
• InChI: InChI=1S/C18H24F2N2O3/c19-16-2-1-12(7-17(16)20)18(25)22-9-13(14(10-22)11-23)8-21-5-3-15(24)4-6-21/h1-2,7,13-15,23-24H,3-6,8-11H2/t13-,14-/m1/s1
• InChIKey: YCDFDKYCRRYNLQ-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[(3R,4R)-1-(3,4-difluorobenzoyl)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}piperidin-4-ol
• IUPAC传统名: 1-{[(3R,4R)-1-(3,4-difluorobenzoyl)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}piperidin-4-ol
• 别名: 1-{[(3R*,4R*)-1-(3,4-difluorobenzoyl)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.981168
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.1571894
• LogD (pH = 7.4): -1.4812022
• Log P: -0.07105242
• 摩尔折射率: 90.9577 cm^3
• 极化性: 34.16963 Å^3
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.81
• LOG S: -2.4
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 4