1-[4-(3-fluorophenyl)phenyl]-3-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]urea

• ChemBase编号: 554482
• 分子式: C19H22FN3O2
• 平均质量: 343.3952832
• 单一同位素质量: 343.16960518
• SMILES: N1([C@@H](C[C@@H](NC(=O)Nc2ccc(c3cc(F)ccc3)cc2)C1)CO)C
• Canonical SMILES: OC[C@@H]1C[C@H](CN1C)NC(=O)Nc1ccc(cc1)c1cccc(c1)F
• InChI: InChI=1S/C19H22FN3O2/c1-23-11-17(10-18(23)12-24)22-19(25)21-16-7-5-13(6-8-16)14-3-2-4-15(20)9-14/h2-9,17-18,24H,10-12H2,1H3,(H2,21,22,25)/t17-,18+/m1/s1
• InChIKey: ZPNIUZQDLGTRPE-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(3-fluorophenyl)phenyl]-3-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]urea
• IUPAC传统名: 1-[4-(3-fluorophenyl)phenyl]-3-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]urea
• 别名: N-(3'-fluorobiphenyl-4-yl)-N'-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]urea

理论计算性质

JChem

• Acid pKa: 13.487483
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.24496883
• LogD (pH = 7.4): 1.5197877
• Log P: 2.2275255
• 摩尔折射率: 96.3952 cm^3
• 极化性: 37.558067 Å^3
• 极化表面积: 64.6 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 3.26
• LOG S: -4.49
• 极化表面积: 64.6 Å^2
• 可自由旋转的化学键: 4