(2S,4R)-4-(dimethylamino)-1-(9H-fluorene-9-carbonyl)pyrrolidine-2-carboxylic acid

• ChemBase编号: 788858
• 分子式: C21H22N2O3
• 平均质量: 350.41098
• 单一同位素质量: 350.16304257
• SMILES: N1(C(=O)C2c3c(c4c2cccc4)cccc3)[C@@H](C[C@H](C1)N(C)C)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1C[C@H](CN1C(=O)C1c2ccccc2c2c1cccc2)N(C)C
• InChI: InChI=1S/C21H22N2O3/c1-22(2)13-11-18(21(25)26)23(12-13)20(24)19-16-9-5-3-7-14(16)15-8-4-6-10-17(15)19/h3-10,13,18-19H,11-12H2,1-2H3,(H,25,26)/t13-,18+/m1/s1
• InChIKey: NGCFIVXWHFZJEW-ACJLOTCBSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-(dimethylamino)-1-(9H-fluorene-9-carbonyl)pyrrolidine-2-carboxylic acid
• IUPAC传统名: (2S,4R)-4-(dimethylamino)-1-(9H-fluorene-9-carbonyl)pyrrolidine-2-carboxylic acid
• 别名: (2S,4R)-4-(dimethylamino)-1-(9H-fluoren-9-ylcarbonyl)pyrrolidine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.8072255
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.4771494
• LogD (pH = 7.4): -0.48169622
• Log P: -0.47254694
• 摩尔折射率: 99.1445 cm^3
• 极化性: 39.63221 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.2
• LOG S: -3.89
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 3