1-(4-chloro-2-methylphenyl)-3-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]urea

• ChemBase编号: 406870
• 分子式: C14H20ClN3O2
• 平均质量: 297.7805
• 单一同位素质量: 297.12440458
• SMILES: C(=O)(Nc1c(cc(cc1)Cl)C)N[C@@H]1C[C@H](N(C1)C)CO
• Canonical SMILES: OC[C@@H]1C[C@H](CN1C)NC(=O)Nc1ccc(cc1C)Cl
• InChI: InChI=1S/C14H20ClN3O2/c1-9-5-10(15)3-4-13(9)17-14(20)16-11-6-12(8-19)18(2)7-11/h3-5,11-12,19H,6-8H2,1-2H3,(H2,16,17,20)/t11-,12+/m1/s1
• InChIKey: BJPXLODAVSKNEX-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-chloro-2-methylphenyl)-3-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]urea
• IUPAC传统名: 1-(4-chloro-2-methylphenyl)-3-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]urea
• 别名: N-(4-chloro-2-methylphenyl)-N'-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]urea

理论计算性质

JChem

• Acid pKa: 13.688307
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.922976
• LogD (pH = 7.4): 0.8423887
• Log P: 1.5550642
• 摩尔折射率: 80.8886 cm^3
• 极化性: 30.623592 Å^3
• 极化表面积: 64.6 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: 3
• 质子供体: 3
• Log P: 2.59
• LOG S: -3.58
• 极化表面积: 64.6 Å^2
• 可自由旋转的化学键: 3