3-(2-fluorophenyl)-1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]propan-1-one

• ChemBase编号: 352409
• 分子式: C21H32FN3O2
• 平均质量: 377.4960832
• 单一同位素质量: 377.2478555
• SMILES: N1(C(=O)CCc2c(F)cccc2)C[C@H]([C@H](C1)CO)CN1CCN(CCC1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCN(CC1)C)C(=O)CCc1ccccc1F
• InChI: InChI=1S/C21H32FN3O2/c1-23-9-4-10-24(12-11-23)13-18-14-25(15-19(18)16-26)21(27)8-7-17-5-2-3-6-20(17)22/h2-3,5-6,18-19,26H,4,7-16H2,1H3/t18-,19-/m1/s1
• InChIKey: NYFHKPOAIXANIR-RTBURBONSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-fluorophenyl)-1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]propan-1-one
• IUPAC传统名: 3-(2-fluorophenyl)-1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]propan-1-one
• 别名: {(3R*,4R*)-1-[3-(2-fluorophenyl)propanoyl]-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): -2.8388202
• LogD (pH = 7.4): -1.298533
• Log P: 0.7999994
• 摩尔折射率: 106.5849 cm^3
• 极化性: 41.030716 Å^3
• 极化表面积: 47.02 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: 1.09
• LOG S: -2.88
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 6