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

• ChemBase编号: 495535
• 分子式: C20H29FN2O2
• 平均质量: 348.4548632
• 单一同位素质量: 348.2213064
• SMILES: N1(C(=O)CCCc2ccc(F)cc2)C[C@H]([C@H](C1)CO)CN1CCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCC1)C(=O)CCCc1ccc(cc1)F
• InChI: InChI=1S/C20H29FN2O2/c21-19-8-6-16(7-9-19)4-3-5-20(25)23-13-17(18(14-23)15-24)12-22-10-1-2-11-22/h6-9,17-18,24H,1-5,10-15H2/t17-,18-/m1/s1
• InChIKey: DWFGETJVSGQBGS-QZTJIDSGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.41734
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.6255515
• LogD (pH = 7.4): -0.2941619
• Log P: 1.7432863
• 摩尔折射率: 97.8114 cm^3
• 极化性: 37.663696 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: 2.06
• LOG S: -3.5
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 7