(2S,4R)-1-(4-acetylbenzoyl)-4-acetamido-N,N-diethylpyrrolidine-2-carboxamide

• ChemBase编号: 770971
• 分子式: C20H27N3O4
• 平均质量: 373.44608
• 单一同位素质量: 373.20015636
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@H](C1)NC(=O)C)C(=O)c1ccc(C(=O)C)cc1
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1C(=O)c1ccc(cc1)C(=O)C)NC(=O)C)CC
• InChI: InChI=1S/C20H27N3O4/c1-5-22(6-2)20(27)18-11-17(21-14(4)25)12-23(18)19(26)16-9-7-15(8-10-16)13(3)24/h7-10,17-18H,5-6,11-12H2,1-4H3,(H,21,25)/t17-,18+/m1/s1
• InChIKey: XQAUVZAQVSCYMI-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-1-(4-acetylbenzoyl)-4-acetamido-N,N-diethylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-1-(4-acetylbenzoyl)-4-acetamido-N,N-diethylpyrrolidine-2-carboxamide
• 别名: (4R)-4-(acetylamino)-1-(4-acetylbenzoyl)-N,N-diethyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.121837
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.15708464
• LogD (pH = 7.4): -0.15708457
• Log P: -0.15708455
• 摩尔折射率: 102.2355 cm^3
• 极化性: 38.876095 Å^3
• 极化表面积: 86.79 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: 4
• 质子供体: 1
• Log P: -0.89
• LOG S: -2.47
• 极化表面积: 86.79 Å^2
• 可自由旋转的化学键: 6