1-(3-chloro-2,6-dimethylphenyl)-3-[(3S,4S)-4-methoxy-1-methylpyrrolidin-3-yl]urea

• ChemBase编号: 712290
• 分子式: C15H22ClN3O2
• 平均质量: 311.80708
• 单一同位素质量: 311.14005464
• SMILES: c1(c(c(ccc1C)Cl)C)NC(=O)N[C@@H]1[C@H](CN(C1)C)OC
• Canonical SMILES: CO[C@H]1CN(C[C@@H]1NC(=O)Nc1c(C)ccc(c1C)Cl)C
• InChI: InChI=1S/C15H22ClN3O2/c1-9-5-6-11(16)10(2)14(9)18-15(20)17-12-7-19(3)8-13(12)21-4/h5-6,12-13H,7-8H2,1-4H3,(H2,17,18,20)/t12-,13-/m0/s1
• InChIKey: VHOQOKVOGGJXCC-STQMWFEESA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-chloro-2,6-dimethylphenyl)-3-[(3S,4S)-4-methoxy-1-methylpyrrolidin-3-yl]urea
• IUPAC传统名: 1-(3-chloro-2,6-dimethylphenyl)-3-[(3S,4S)-4-methoxy-1-methylpyrrolidin-3-yl]urea
• 别名: N-(3-chloro-2,6-dimethylphenyl)-N'-[(3S*,4S*)-4-methoxy-1-methylpyrrolidin-3-yl]urea

理论计算性质

JChem

• Acid pKa: 13.583341
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.46719143
• LogD (pH = 7.4): 2.173447
• Log P: 2.6516523
• 摩尔折射率: 85.8156 cm^3
• 极化性: 32.454178 Å^3
• 极化表面积: 53.6 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: 2
• Log P: 2.84
• LOG S: -3.9
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 3