(2S,4S,5R)-5-(2-fluorophenyl)-1-methyl-4-(5,6,7,8-tetrahydro-1,6-naphthyridine-6-carbonyl)pyrrolidine-2-carboxylic acid

• ChemBase编号: 681188
• 分子式: C21H22FN3O3
• 平均质量: 383.4160832
• 单一同位素质量: 383.1645198
• SMILES: [C@H]1([C@@H](N([C@@H](C1)C(=O)O)C)c1c(F)cccc1)C(=O)N1Cc2c(CC1)nccc2
• Canonical SMILES: O=C([C@H]1C[C@H](N([C@H]1c1ccccc1F)C)C(=O)O)N1CCc2c(C1)cccn2
• InChI: InChI=1S/C21H22FN3O3/c1-24-18(21(27)28)11-15(19(24)14-6-2-3-7-16(14)22)20(26)25-10-8-17-13(12-25)5-4-9-23-17/h2-7,9,15,18-19H,8,10-12H2,1H3,(H,27,28)/t15-,18-,19-/m0/s1
• InChIKey: KVCMBWGWVZNIML-SNRMKQJTSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S,5R)-5-(2-fluorophenyl)-1-methyl-4-(5,6,7,8-tetrahydro-1,6-naphthyridine-6-carbonyl)pyrrolidine-2-carboxylic acid
• IUPAC传统名: (2S,4S,5R)-4-(7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl)-5-(2-fluorophenyl)-1-methylpyrrolidine-2-carboxylic acid
• 别名: (2S*,4S*,5R*)-4-(7,8-dihydro-1,6-naphthyridin-6(5H)-ylcarbonyl)-5-(2-fluorophenyl)-1-methylpyrrolidine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.3150985
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.94327235
• LogD (pH = 7.4): -0.93043023
• Log P: -0.92499024
• 摩尔折射率: 100.7472 cm^3
• 极化性: 38.916393 Å^3
• 极化表面积: 73.74 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: 5
• 质子供体: 1
• Log P: 1.44
• LOG S: -4.0
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 3