1-(3-chloro-4-propoxyphenyl)-3-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]urea

• ChemBase编号: 680687
• 分子式: C17H26ClN3O3
• 平均质量: 355.85964
• 单一同位素质量: 355.16626939
• SMILES: C(=O)(N[C@@H]1[C@H](CN(C1)C)OCC)Nc1cc(c(cc1)OCCC)Cl
• Canonical SMILES: CCCOc1ccc(cc1Cl)NC(=O)N[C@H]1CN(C[C@@H]1OCC)C
• InChI: InChI=1S/C17H26ClN3O3/c1-4-8-24-15-7-6-12(9-13(15)18)19-17(22)20-14-10-21(3)11-16(14)23-5-2/h6-7,9,14,16H,4-5,8,10-11H2,1-3H3,(H2,19,20,22)/t14-,16-/m0/s1
• InChIKey: ACRMIDDGIRYLTC-HOCLYGCPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.805354
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.5070052
• LogD (pH = 7.4): 2.2166972
• Log P: 2.7032766
• 摩尔折射率: 96.2176 cm^3
• 极化性: 36.99983 Å^3
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.1
• LOG S: -4.44
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 7