3-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-1-[3-(2-methoxyphenyl)phenyl]urea

• ChemBase编号: 694029
• 分子式: C19H22FN3O2
• 平均质量: 343.3952832
• 单一同位素质量: 343.16960518
• SMILES: C(=O)(Nc1cc(c2c(OC)cccc2)ccc1)NC[C@H]1NC[C@H](C1)F
• Canonical SMILES: COc1ccccc1c1cccc(c1)NC(=O)NC[C@H]1NC[C@H](C1)F
• InChI: InChI=1S/C19H22FN3O2/c1-25-18-8-3-2-7-17(18)13-5-4-6-15(9-13)23-19(24)22-12-16-10-14(20)11-21-16/h2-9,14,16,21H,10-12H2,1H3,(H2,22,23,24)/t14-,16-/m0/s1
• InChIKey: XBMLOIZVBYFWFZ-HOCLYGCPSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-1-[3-(2-methoxyphenyl)phenyl]urea
• IUPAC传统名: 3-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-1-[3-(2-methoxyphenyl)phenyl]urea
• 别名: N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-N'-(2'-methoxybiphenyl-3-yl)urea

理论计算性质

JChem

• Acid pKa: 13.409737
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.5674607
• LogD (pH = 7.4): 0.95310897
• Log P: 2.4351962
• 摩尔折射率: 95.6552 cm^3
• 极化性: 37.646145 Å^3
• 极化表面积: 62.39 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.41
• LOG S: -3.76
• 极化表面积: 62.39 Å^2
• 可自由旋转的化学键: 5