1-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-4-(4-fluorophenyl)butan-1-one

• ChemBase编号: 572281
• 分子式: C22H33FN2O2
• 平均质量: 376.5080232
• 单一同位素质量: 376.25260653
• SMILES: N1(C(=O)CCCc2ccc(F)cc2)C[C@H]([C@H](C1)CO)CN1CCCCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCCC1)C(=O)CCCc1ccc(cc1)F
• InChI: InChI=1S/C22H33FN2O2/c23-21-10-8-18(9-11-21)6-5-7-22(27)25-15-19(20(16-25)17-26)14-24-12-3-1-2-4-13-24/h8-11,19-20,26H,1-7,12-17H2/t19-,20-/m1/s1
• InChIKey: LUCFEHXTXUADRA-WOJBJXKFSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-4-(4-fluorophenyl)butan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-4-(4-fluorophenyl)butan-1-one
• 别名: {(3R*,4R*)-4-(azepan-1-ylmethyl)-1-[4-(4-fluorophenyl)butanoyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.417341
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.80463445
• LogD (pH = 7.4): 0.26563478
• Log P: 2.6324236
• 摩尔折射率: 107.0134 cm^3
• 极化性: 41.341812 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.19
• LOG S: -4.67
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 7