(2S,4R)-4-amino-1-{2-[(2,3-dimethylphenyl)carbamoyl]acetyl}-N-ethylpyrrolidine-2-carboxamide

• ChemBase编号: 476505
• 分子式: C18H26N4O3
• 平均质量: 346.42404
• 单一同位素质量: 346.20049071
• SMILES: N1(C(=O)CC(=O)Nc2c(c(ccc2)C)C)[C@H](C(=O)NCC)C[C@H](C1)N
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1C(=O)CC(=O)Nc1cccc(c1C)C)N
• InChI: InChI=1S/C18H26N4O3/c1-4-20-18(25)15-8-13(19)10-22(15)17(24)9-16(23)21-14-7-5-6-11(2)12(14)3/h5-7,13,15H,4,8-10,19H2,1-3H3,(H,20,25)(H,21,23)/t13-,15+/m1/s1
• InChIKey: XZEHQLGEAWIDJZ-HIFRSBDPSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-1-{2-[(2,3-dimethylphenyl)carbamoyl]acetyl}-N-ethylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-1-{2-[(2,3-dimethylphenyl)carbamoyl]acetyl}-N-ethylpyrrolidine-2-carboxamide
• 别名: (4R)-4-amino-1-{3-[(2,3-dimethylphenyl)amino]-3-oxopropanoyl}-N-ethyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 13.098698
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.5545752
• LogD (pH = 7.4): -1.3527812
• Log P: 0.38513598
• 摩尔折射率: 96.7769 cm^3
• 极化性: 36.70398 Å^3
• 极化表面积: 104.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.54
• LOG S: -2.19
• 极化表面积: 104.53 Å^2
• 可自由旋转的化学键: 5