1-{[(3R,4R)-1-(2-chloro-6-fluorobenzoyl)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}piperidin-4-ol

• ChemBase编号: 534417
• 分子式: C18H24ClFN2O3
• 平均质量: 370.8461632
• 单一同位素质量: 370.14594854
• SMILES: N1(C(=O)c2c(F)cccc2Cl)C[C@H]([C@H](C1)CO)CN1CCC(CC1)O
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCC(CC1)O)C(=O)c1c(F)cccc1Cl
• InChI: InChI=1S/C18H24ClFN2O3/c19-15-2-1-3-16(20)17(15)18(25)22-9-12(13(10-22)11-23)8-21-6-4-14(24)5-7-21/h1-3,12-14,23-24H,4-11H2/t12-,13-/m1/s1
• InChIKey: ZXEKIZHQWASDCC-CHWSQXEVSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[(3R,4R)-1-(2-chloro-6-fluorobenzoyl)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}piperidin-4-ol
• IUPAC传统名: 1-{[(3R,4R)-1-(2-chloro-6-fluorobenzoyl)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}piperidin-4-ol
• 别名: 1-{[(3R*,4R*)-1-(2-chloro-6-fluorobenzoyl)-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): -2.65649
• LogD (pH = 7.4): -0.96061987
• Log P: 0.39029032
• 摩尔折射率: 95.5461 cm^3
• 极化性: 36.370453 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: -0.9
• LOG S: -2.44
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 4