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

• ChemBase编号: 634256
• 分子式: C21H32FN3O2
• 平均质量: 377.4960832
• 单一同位素质量: 377.2478555
• SMILES: N1(C(=O)CCc2ccc(F)cc2)C[C@H]([C@H](C1)CO)CN1CCN(CCC1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCN(CC1)C)C(=O)CCc1ccc(cc1)F
• InChI: InChI=1S/C21H32FN3O2/c1-23-9-2-10-24(12-11-23)13-18-14-25(15-19(18)16-26)21(27)8-5-17-3-6-20(22)7-4-17/h3-4,6-7,18-19,26H,2,5,8-16H2,1H3/t18-,19-/m1/s1
• InChIKey: JYCXXEPQMAKXTD-RTBURBONSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-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-(4-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-(4-fluorophenyl)propanoyl]-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-3-yl}methanol

理论计算性质

Provided by Chembridge

• 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
• 质子受体: 4

JChem

• 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: 41.030815 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
• Acid pKa: 15.41734
• 质子受体: 4
• 质子供体: 1