(2S,4R)-4-(dimethylamino)-1-[3-(2,2-dimethylpropanamido)-4-methylbenzoyl]pyrrolidine-2-carboxylic acid

• ChemBase编号: 341411
• 分子式: C20H29N3O4
• 平均质量: 375.46196
• 单一同位素质量: 375.21580642
• SMILES: N1(C(=O)c2cc(NC(=O)C(C)(C)C)c(cc2)C)[C@@H](C[C@H](C1)N(C)C)C(=O)O
• Canonical SMILES: CN([C@@H]1C[C@H](N(C1)C(=O)c1ccc(c(c1)NC(=O)C(C)(C)C)C)C(=O)O)C
• InChI: InChI=1S/C20H29N3O4/c1-12-7-8-13(9-15(12)21-19(27)20(2,3)4)17(24)23-11-14(22(5)6)10-16(23)18(25)26/h7-9,14,16H,10-11H2,1-6H3,(H,21,27)(H,25,26)/t14-,16+/m1/s1
• InChIKey: XDIFWCCGURTNBZ-ZBFHGGJFSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-(dimethylamino)-1-[3-(2,2-dimethylpropanamido)-4-methylbenzoyl]pyrrolidine-2-carboxylic acid
• IUPAC传统名: (2S,4R)-4-(dimethylamino)-1-[3-(2,2-dimethylpropanamido)-4-methylbenzoyl]pyrrolidine-2-carboxylic acid
• 别名: (2S,4R)-4-(dimethylamino)-1-{3-[(2,2-dimethylpropanoyl)amino]-4-methylbenzoyl}pyrrolidine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.290889
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.2538872
• LogD (pH = 7.4): -0.2633922
• Log P: -0.25269878
• 摩尔折射率: 104.952 cm^3
• 极化性: 39.555588 Å^3
• 极化表面积: 89.95 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: 5
• 质子供体: 2
• Log P: -0.64
• LOG S: -2.7
• 极化表面积: 89.95 Å^2
• 可自由旋转的化学键: 5