1-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-2-(3-fluorophenoxy)ethan-1-one

• ChemBase编号: 864333
• 分子式: C16H23FN2O3
• 平均质量: 310.3638232
• 单一同位素质量: 310.16927083
• SMILES: N1(C(=O)COc2cc(F)ccc2)C[C@H]([C@H](C1)CO)CN(C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN(C)C)C(=O)COc1cccc(c1)F
• InChI: InChI=1S/C16H23FN2O3/c1-18(2)7-12-8-19(9-13(12)10-20)16(21)11-22-15-5-3-4-14(17)6-15/h3-6,12-13,20H,7-11H2,1-2H3/t12-,13-/m1/s1
• InChIKey: XGAWMWCHUAVZIO-CHWSQXEVSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-2-(3-fluorophenoxy)ethan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-2-(3-fluorophenoxy)ethanone
• 别名: {(3R*,4R*)-4-[(dimethylamino)methyl]-1-[(3-fluorophenoxy)acetyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.388464
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.1625307
• LogD (pH = 7.4): -1.679796
• Log P: 0.13091518
• 摩尔折射率: 82.3086 cm^3
• 极化性: 31.74381 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.13
• LOG S: -2.88
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6