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

• ChemBase编号: 584073
• 分子式: C20H32FN3O2
• 平均质量: 365.4853832
• 单一同位素质量: 365.2478555
• SMILES: N1(C(=O)Cc2c(cc(cc2)F)C)C[C@H]([C@H](C1)CO)CN(CCN(C)C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN(CCN(C)C)C)C(=O)Cc1ccc(cc1C)F
• InChI: InChI=1S/C20H32FN3O2/c1-15-9-19(21)6-5-16(15)10-20(26)24-12-17(18(13-24)14-25)11-23(4)8-7-22(2)3/h5-6,9,17-18,25H,7-8,10-14H2,1-4H3/t17-,18-/m1/s1
• InChIKey: ZNAYBFBMTRTEGH-QZTJIDSGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.41734
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.6969273
• LogD (pH = 7.4): -1.0811183
• Log P: 0.9804174
• 摩尔折射率: 104.1287 cm^3
• 极化性: 39.839237 Å^3
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.15
• LOG S: -2.85
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 8