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

• ChemBase编号: 351784
• 分子式: C20H29FN2O3
• 平均质量: 364.4542632
• 单一同位素质量: 364.21622102
• SMILES: N1(C(=O)CCCc2ccc(F)cc2)C[C@H]([C@H](C1)CO)CN1CCOCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCOCC1)C(=O)CCCc1ccc(cc1)F
• InChI: InChI=1S/C20H29FN2O3/c21-19-6-4-16(5-7-19)2-1-3-20(25)23-13-17(18(14-23)15-24)12-22-8-10-26-11-9-22/h4-7,17-18,24H,1-3,8-15H2/t17-,18-/m1/s1
• InChIKey: ZSUNWAJQOCXWHO-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-fluorophenyl)-1-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]butan-1-one
• IUPAC传统名: 4-(4-fluorophenyl)-1-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]butan-1-one
• 别名: [(3R*,4R*)-1-[4-(4-fluorophenyl)butanoyl]-4-(morpholin-4-ylmethyl)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): -0.534188
• LogD (pH = 7.4): 0.9254263
• Log P: 1.1189883
• 摩尔折射率: 99.3449 cm^3
• 极化性: 38.37567 Å^3
• 极化表面积: 53.01 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: 4
• 质子供体: 1
• Log P: 0.97
• LOG S: -2.69
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 7