1-(3-fluoro-5-methylphenyl)-3-[(2S)-pyrrolidin-2-ylmethyl]urea

• ChemBase编号: 360142
• 分子式: C13H18FN3O
• 平均质量: 251.2999232
• 单一同位素质量: 251.14339043
• SMILES: C(=O)(Nc1cc(cc(c1)C)F)NC[C@H]1NCCC1
• Canonical SMILES: O=C(Nc1cc(C)cc(c1)F)NC[C@@H]1CCCN1
• InChI: InChI=1S/C13H18FN3O/c1-9-5-10(14)7-12(6-9)17-13(18)16-8-11-3-2-4-15-11/h5-7,11,15H,2-4,8H2,1H3,(H2,16,17,18)/t11-/m0/s1
• InChIKey: JPNQELASUJIWIF-NSHDSACASA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-fluoro-5-methylphenyl)-3-[(2S)-pyrrolidin-2-ylmethyl]urea
• IUPAC传统名: 1-(3-fluoro-5-methylphenyl)-3-[(2S)-pyrrolidin-2-ylmethyl]urea
• 别名: N-(3-fluoro-5-methylphenyl)-N'-[(2S)-pyrrolidin-2-ylmethyl]urea

理论计算性质

JChem

• Acid pKa: 13.032835
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): -1.377118
• LogD (pH = 7.4): -1.0406379
• Log P: 1.8583711
• 摩尔折射率: 69.6876 cm^3
• 极化性: 25.947697 Å^3
• 极化表面积: 53.16 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 3
• Log P: 2.1
• LOG S: -2.83
• 极化表面积: 53.16 Å^2
• 可自由旋转的化学键: 3