N'-(3-chlorophenyl)-N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]pentanediamide

• ChemBase编号: 331742
• 分子式: C17H24ClN3O3
• 平均质量: 353.84376
• 单一同位素质量: 353.15061932
• SMILES: N1([C@@H](C[C@H](C1)NC(=O)CCCC(=O)Nc1cc(Cl)ccc1)CO)C
• Canonical SMILES: OC[C@@H]1C[C@H](CN1C)NC(=O)CCCC(=O)Nc1cccc(c1)Cl
• InChI: InChI=1S/C17H24ClN3O3/c1-21-10-14(9-15(21)11-22)20-17(24)7-3-6-16(23)19-13-5-2-4-12(18)8-13/h2,4-5,8,14-15,22H,3,6-7,9-11H2,1H3,(H,19,23)(H,20,24)/t14-,15+/m1/s1
• InChIKey: LDYYMNHURPGJAZ-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: N'-(3-chlorophenyl)-N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]pentanediamide
• IUPAC传统名: N'-(3-chlorophenyl)-N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]pentanediamide
• 别名: N-(3-chlorophenyl)-N'-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]pentanediamide

理论计算性质

JChem

• Acid pKa: 13.796095
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.6769626
• LogD (pH = 7.4): 0.09191188
• Log P: 0.8376772
• 摩尔折射率: 94.4872 cm^3
• 极化性: 36.313244 Å^3
• 极化表面积: 81.67 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: 3
• Log P: 1.78
• LOG S: -3.3
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 7