[(3R,4R)-1-(4-chloro-2-fluorobenzoyl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-3-yl]methanol

• ChemBase编号: 357675
• 分子式: C17H24ClFN2O3
• 平均质量: 358.8354632
• 单一同位素质量: 358.14594854
• SMILES: N1(C(=O)c2c(cc(cc2)Cl)F)C[C@H]([C@H](C1)CO)CN(CCOC)C
• Canonical SMILES: COCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)c1ccc(cc1F)Cl)C
• InChI: InChI=1S/C17H24ClFN2O3/c1-20(5-6-24-2)8-12-9-21(10-13(12)11-22)17(23)15-4-3-14(18)7-16(15)19/h3-4,7,12-13,22H,5-6,8-11H2,1-2H3/t12-,13-/m1/s1
• InChIKey: NXDQWZWHIGXVAE-CHWSQXEVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.417324
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.1429708
• LogD (pH = 7.4): -0.5214481
• Log P: 1.0252552
• 摩尔折射率: 92.8653 cm^3
• 极化性: 35.310093 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -1.48
• LOG S: -1.86
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 7