2-[ethyl({[(3R,4R)-1-(4-fluoro-2-methylbenzoyl)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl})amino]ethan-1-ol

• ChemBase编号: 538125
• 分子式: C18H27FN2O3
• 平均质量: 338.4169832
• 单一同位素质量: 338.20057095
• SMILES: N1(C(=O)c2c(cc(cc2)F)C)C[C@H]([C@H](C1)CO)CN(CCO)CC
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)c1ccc(cc1C)F)CC
• InChI: InChI=1S/C18H27FN2O3/c1-3-20(6-7-22)9-14-10-21(11-15(14)12-23)18(24)17-5-4-16(19)8-13(17)2/h4-5,8,14-15,22-23H,3,6-7,9-12H2,1-2H3/t14-,15-/m1/s1
• InChIKey: QRBDQTXAQUUTBO-HUUCEWRRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.195411
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.6681888
• LogD (pH = 7.4): -1.223576
• Log P: 0.6483134
• 摩尔折射率: 93.0991 cm^3
• 极化性: 35.069588 Å^3
• 极化表面积: 64.01 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: 2
• Log P: 0.22
• LOG S: -3.17
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 7