2-[(2S,4S)-2-(diethylcarbamoyl)-4-(3,4-dimethylbenzamido)pyrrolidin-1-yl]acetic acid

• ChemBase编号: 658066
• 分子式: C20H29N3O4
• 平均质量: 375.46196
• 单一同位素质量: 375.21580642
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@H](NC(=O)c2cc(c(cc2)C)C)C1)CC(=O)O
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@@H](CN1CC(=O)O)NC(=O)c1ccc(c(c1)C)C)CC
• InChI: InChI=1S/C20H29N3O4/c1-5-22(6-2)20(27)17-10-16(11-23(17)12-18(24)25)21-19(26)15-8-7-13(3)14(4)9-15/h7-9,16-17H,5-6,10-12H2,1-4H3,(H,21,26)(H,24,25)/t16-,17-/m0/s1
• InChIKey: KVXJZDGFUDQQMV-IRXDYDNUSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2S,4S)-2-(diethylcarbamoyl)-4-(3,4-dimethylbenzamido)pyrrolidin-1-yl]acetic acid
• IUPAC传统名: [(2S,4S)-2-(diethylcarbamoyl)-4-(3,4-dimethylbenzamido)pyrrolidin-1-yl]acetic acid
• 别名: {(2S,4S)-2-[(diethylamino)carbonyl]-4-[(3,4-dimethylbenzoyl)amino]pyrrolidin-1-yl}acetic acid (non-preferred name)

理论计算性质

JChem

• Acid pKa: 3.1491868
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.3387491
• LogD (pH = 7.4): -1.5282137
• Log P: -0.24824682
• 摩尔折射率: 103.7285 cm^3
• 极化性: 39.492947 Å^3
• 极化表面积: 89.95 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.82
• LOG S: -5.56
• 极化表面积: 89.95 Å^2
• 可自由旋转的化学键: 7