(2S,4R)-4-amino-1-(4-acetamido-2-methylbenzoyl)-N-ethylpyrrolidine-2-carboxamide

• ChemBase编号: 474053
• 分子式: C17H24N4O3
• 平均质量: 332.39746
• 单一同位素质量: 332.18484065
• SMILES: N1(C(=O)c2c(cc(NC(=O)C)cc2)C)[C@H](C(=O)NCC)C[C@H](C1)N
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1C(=O)c1ccc(cc1C)NC(=O)C)N
• InChI: InChI=1S/C17H24N4O3/c1-4-19-16(23)15-8-12(18)9-21(15)17(24)14-6-5-13(7-10(14)2)20-11(3)22/h5-7,12,15H,4,8-9,18H2,1-3H3,(H,19,23)(H,20,22)/t12-,15+/m1/s1
• InChIKey: LSBCVHDFZYSVGX-DOMZBBRYSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-1-(4-acetamido-2-methylbenzoyl)-N-ethylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-1-(4-acetamido-2-methylbenzoyl)-N-ethylpyrrolidine-2-carboxamide
• 别名: (4R)-1-[4-(acetylamino)-2-methylbenzoyl]-4-amino-N-ethyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 13.747053
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -3.3025718
• LogD (pH = 7.4): -2.1005085
• Log P: -0.36293095
• 摩尔折射率: 92.6478 cm^3
• 极化性: 34.72924 Å^3
• 极化表面积: 104.53 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -1.46
• LOG S: -1.69
• 极化表面积: 104.53 Å^2
• 可自由旋转的化学键: 4