2-(3-fluoro-4-methylphenyl)-1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]ethan-1-one

• ChemBase编号: 346082
• 分子式: C21H32FN3O2
• 平均质量: 377.4960832
• 单一同位素质量: 377.2478555
• SMILES: N1(C(=O)Cc2cc(c(cc2)C)F)C[C@H]([C@H](C1)CO)CN1CCN(CCC1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCN(CC1)C)C(=O)Cc1ccc(c(c1)F)C
• InChI: InChI=1S/C21H32FN3O2/c1-16-4-5-17(10-20(16)22)11-21(27)25-13-18(19(14-25)15-26)12-24-7-3-6-23(2)8-9-24/h4-5,10,18-19,26H,3,6-9,11-15H2,1-2H3/t18-,19-/m1/s1
• InChIKey: BWASAPAYBQKJIM-RTBURBONSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-fluoro-4-methylphenyl)-1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(3-fluoro-4-methylphenyl)-1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]ethanone
• 别名: {(3R*,4R*)-1-[(3-fluoro-4-methylphenyl)acetyl]-4-[(4-methyl-1,4-diazepan-1-yl)methyl]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): -2.7699676
• LogD (pH = 7.4): -1.2296802
• Log P: 0.86885214
• 摩尔折射率: 107.0251 cm^3
• 极化性: 40.954964 Å^3
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.04
• LOG S: -2.84
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 5