3-(5-fluoro-2-methoxyphenyl)-1-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-1-(pyridin-3-ylmethyl)urea

• ChemBase编号: 787138
• 分子式: C19H21FN4O3
• 平均质量: 372.3934432
• 单一同位素质量: 372.15976877
• SMILES: C(=O)(N(Cc1cnccc1)C[C@H]1NC(=O)CC1)Nc1cc(ccc1OC)F
• Canonical SMILES: COc1ccc(cc1NC(=O)N(Cc1cccnc1)C[C@@H]1CCC(=O)N1)F
• InChI: InChI=1S/C19H21FN4O3/c1-27-17-6-4-14(20)9-16(17)23-19(26)24(11-13-3-2-8-21-10-13)12-15-5-7-18(25)22-15/h2-4,6,8-10,15H,5,7,11-12H2,1H3,(H,22,25)(H,23,26)/t15-/m0/s1
• InChIKey: JPEHHMTZNPCEEU-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-fluoro-2-methoxyphenyl)-1-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-1-(pyridin-3-ylmethyl)urea
• IUPAC传统名: 3-(5-fluoro-2-methoxyphenyl)-1-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-1-(pyridin-3-ylmethyl)urea
• 别名: N'-(5-fluoro-2-methoxyphenyl)-N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-N-(pyridin-3-ylmethyl)urea

理论计算性质

JChem

• Acid pKa: 11.550902
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.052998
• LogD (pH = 7.4): 1.1241889
• Log P: 1.125227
• 摩尔折射率: 98.4855 cm^3
• 极化性: 36.970734 Å^3
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.12
• LOG S: -1.82
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 6