methyl (2S,4R)-1-methyl-4-(9-oxo-9,10-dihydroacridine-4-amido)pyrrolidine-2-carboxylate

• ChemBase编号: 541166
• 分子式: C21H21N3O4
• 平均质量: 379.40914
• 单一同位素质量: 379.15320617
• SMILES: c12[nH]c3c(c(=O)c2cccc1C(=O)N[C@@H]1C[C@H](N(C1)C)C(=O)OC)cccc3
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1C)NC(=O)c1cccc2c1[nH]c1ccccc1c2=O
• InChI: InChI=1S/C21H21N3O4/c1-24-11-12(10-17(24)21(27)28-2)22-20(26)15-8-5-7-14-18(15)23-16-9-4-3-6-13(16)19(14)25/h3-9,12,17H,10-11H2,1-2H3,(H,22,26)(H,23,25)/t12-,17+/m1/s1
• InChIKey: NHZXEGGNRCFFAK-PXAZEXFGSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4R)-1-methyl-4-(9-oxo-9,10-dihydroacridine-4-amido)pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4R)-1-methyl-4-(9-oxo-10H-acridine-4-amido)pyrrolidine-2-carboxylate
• 别名: methyl (2S,4R)-1-methyl-4-{[(9-oxo-9,10-dihydroacridin-4-yl)carbonyl]amino}pyrrolidine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 14.413417
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.9485497
• LogD (pH = 7.4): 3.0744095
• Log P: 3.076275
• 摩尔折射率: 104.2215 cm^3
• 极化性: 39.686157 Å^3
• 极化表面积: 87.74 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: 5
• 质子供体: 2
• Log P: 1.11
• LOG S: -2.92
• 极化表面积: 91.5 Å^2
• 可自由旋转的化学键: 4