2-({[(3R,4R)-1-(2,6-difluoro-4-methoxybenzoyl)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}(methyl)amino)ethan-1-ol

• ChemBase编号: 828993
• 分子式: C17H24F2N2O4
• 平均质量: 358.3802664
• 单一同位素质量: 358.1704137
• SMILES: N1(C(=O)c2c(cc(cc2F)OC)F)C[C@H]([C@H](C1)CO)CN(CCO)C
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)c1c(F)cc(cc1F)OC)C
• InChI: InChI=1S/C17H24F2N2O4/c1-20(3-4-22)7-11-8-21(9-12(11)10-23)17(24)16-14(18)5-13(25-2)6-15(16)19/h5-6,11-12,22-23H,3-4,7-10H2,1-2H3/t11-,12-/m1/s1
• InChIKey: CKZZAPMSCJQTQK-VXGBXAGGSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[(3R,4R)-1-(2,6-difluoro-4-methoxybenzoyl)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}(methyl)amino)ethan-1-ol
• IUPAC传统名: 2-({[(3R,4R)-1-(2,6-difluoro-4-methoxybenzoyl)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}(methyl)amino)ethanol
• 别名: 2-[{[(3R*,4R*)-1-(2,6-difluoro-4-methoxybenzoyl)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}(methyl)amino]ethanol

理论计算性质

JChem

• Acid pKa: 15.195634
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.4364398
• LogD (pH = 7.4): -1.8417647
• Log P: -0.2368853
• 摩尔折射率: 89.9889 cm^3
• 极化性: 33.792995 Å^3
• 极化表面积: 73.24 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: 5
• 质子供体: 2
• Log P: -1.07
• LOG S: -2.21
• 极化表面积: 73.24 Å^2
• 可自由旋转的化学键: 7