[(3R,4R)-1-(2-chloro-6-fluoro-3-methylbenzoyl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-3-yl]methanol

• ChemBase编号: 605657
• 分子式: C18H26ClFN2O3
• 平均质量: 372.8620432
• 单一同位素质量: 372.1615986
• SMILES: N1(C(=O)c2c(c(ccc2F)C)Cl)C[C@H]([C@H](C1)CO)CN(CCOC)C
• Canonical SMILES: COCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)c1c(F)ccc(c1Cl)C)C
• InChI: InChI=1S/C18H26ClFN2O3/c1-12-4-5-15(20)16(17(12)19)18(24)22-9-13(14(10-22)11-23)8-21(2)6-7-25-3/h4-5,13-14,23H,6-11H2,1-3H3/t13-,14-/m1/s1
• InChIKey: DUKRONJTHPHQCU-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-(2-chloro-6-fluoro-3-methylbenzoyl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-(2-chloro-6-fluoro-3-methylbenzoyl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-3-yl]methanol
• 别名: ((3R*,4R*)-1-(2-chloro-6-fluoro-3-methylbenzoyl)-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): -1.6295494
• LogD (pH = 7.4): -0.008026657
• Log P: 1.5386766
• 摩尔折射率: 97.9065 cm^3
• 极化性: 37.07817 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: -0.68
• LOG S: -2.65
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 7