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

• ChemBase编号: 329745
• 分子式: C19H26ClFN2O3
• 平均质量: 384.8727432
• 单一同位素质量: 384.1615986
• SMILES: N1(C(=O)c2c(F)cccc2Cl)C[C@H]([C@H](C1)CO)CN1CCC(CC1)CO
• Canonical SMILES: OCC1CCN(CC1)C[C@@H]1CN(C[C@@H]1CO)C(=O)c1c(F)cccc1Cl
• InChI: InChI=1S/C19H26ClFN2O3/c20-16-2-1-3-17(21)18(16)19(26)23-9-14(15(10-23)12-25)8-22-6-4-13(11-24)5-7-22/h1-3,13-15,24-25H,4-12H2/t14-,15-/m1/s1
• InChIKey: GHONHXBQVHWXFW-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-(2-chloro-6-fluorobenzoyl)-4-{[4-(hydroxymethyl)piperidin-1-yl]methyl}pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-(2-chloro-6-fluorobenzoyl)-4-{[4-(hydroxymethyl)piperidin-1-yl]methyl}pyrrolidin-3-yl]methanol
• 别名: ((3R*,4R*)-1-(2-chloro-6-fluorobenzoyl)-4-{[4-(hydroxymethyl)piperidin-1-yl]methyl}pyrrolidin-3-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.1405115
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.3507655
• LogD (pH = 7.4): -0.75804067
• Log P: 0.85089105
• 摩尔折射率: 100.3641 cm^3
• 极化性: 38.198486 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: -0.23
• LOG S: -3.12
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 5