(2S,4S)-1-acetyl-4-[3-(dimethylamino)benzamido]-N,N-diethylpyrrolidine-2-carboxamide

• ChemBase编号: 627162
• 分子式: C20H30N4O3
• 平均质量: 374.4772
• 单一同位素质量: 374.23179084
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@H](NC(=O)c2cc(N(C)C)ccc2)C1)C(=O)C
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@@H](CN1C(=O)C)NC(=O)c1cccc(c1)N(C)C)CC
• InChI: InChI=1S/C20H30N4O3/c1-6-23(7-2)20(27)18-12-16(13-24(18)14(3)25)21-19(26)15-9-8-10-17(11-15)22(4)5/h8-11,16,18H,6-7,12-13H2,1-5H3,(H,21,26)/t16-,18-/m0/s1
• InChIKey: BDKFJMCPQGCGHM-WMZOPIPTSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-1-acetyl-4-[3-(dimethylamino)benzamido]-N,N-diethylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-1-acetyl-4-[3-(dimethylamino)benzamido]-N,N-diethylpyrrolidine-2-carboxamide
• 别名: (4S)-1-acetyl-4-{[3-(dimethylamino)benzoyl]amino}-N,N-diethyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.183621
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.3858359
• LogD (pH = 7.4): 0.39321685
• Log P: 0.39331177
• 摩尔折射率: 106.2613 cm^3
• 极化性: 39.9467 Å^3
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.65
• LOG S: -2.48
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 6