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

• ChemBase编号: 650295
• 分子式: C18H27N3O3
• 平均质量: 333.42528
• 单一同位素质量: 333.20524174
• SMILES: N1([C@@H](C[C@H](C1)NC(=O)CCC(=O)Nc1cc(ccc1)CC)CO)C
• Canonical SMILES: CCc1cccc(c1)NC(=O)CCC(=O)N[C@H]1CN([C@@H](C1)CO)C
• InChI: InChI=1S/C18H27N3O3/c1-3-13-5-4-6-14(9-13)19-17(23)7-8-18(24)20-15-10-16(12-22)21(2)11-15/h4-6,9,15-16,22H,3,7-8,10-12H2,1-2H3,(H,19,23)(H,20,24)/t15-,16+/m1/s1
• InChIKey: GCNBWUFRSLFXKN-CVEARBPZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.118836
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.7675865
• LogD (pH = 7.4): 0.0012912144
• Log P: 0.74705386
• 摩尔折射率: 94.7236 cm^3
• 极化性: 36.177807 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: 1.47
• LOG S: -2.88
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 7