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

• ChemBase编号: 631998
• 分子式: C19H22FN3O
• 平均质量: 327.3958832
• 单一同位素质量: 327.17469056
• SMILES: C(=O)(Nc1ccc(c2ccc(cc2)C)cc1)NC[C@H]1NC[C@H](C1)F
• Canonical SMILES: F[C@@H]1CN[C@@H](C1)CNC(=O)Nc1ccc(cc1)c1ccc(cc1)C
• InChI: InChI=1S/C19H22FN3O/c1-13-2-4-14(5-3-13)15-6-8-17(9-7-15)23-19(24)22-12-18-10-16(20)11-21-18/h2-9,16,18,21H,10-12H2,1H3,(H2,22,23,24)/t16-,18-/m0/s1
• InChIKey: LSQVPYMLYSBTPQ-WMZOPIPTSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.552655
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 0.1036319
• LogD (pH = 7.4): 1.6242017
• Log P: 3.1062887
• 摩尔折射率: 94.2332 cm^3
• 极化性: 36.89323 Å^3
• 极化表面积: 53.16 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: 2
• 质子供体: 3
• Log P: 3.51
• LOG S: -4.58
• 极化表面积: 53.16 Å^2
• 可自由旋转的化学键: 4