(4aS,8aR)-1-(carboxymethyl)-6-[(3-fluorophenyl)methyl]-decahydro-1,6-naphthyridine-4a-carboxylic acid

• ChemBase编号: 575671
• 分子式: C18H23FN2O4
• 平均质量: 350.3846232
• 单一同位素质量: 350.16418545
• SMILES: [C@@]12([C@H](N(CC(=O)O)CCC2)CCN(C1)Cc1cc(F)ccc1)C(=O)O
• Canonical SMILES: OC(=O)CN1CCC[C@]2([C@H]1CCN(C2)Cc1cccc(c1)F)C(=O)O
• InChI: InChI=1S/C18H23FN2O4/c19-14-4-1-3-13(9-14)10-20-8-5-15-18(12-20,17(24)25)6-2-7-21(15)11-16(22)23/h1,3-4,9,15H,2,5-8,10-12H2,(H,22,23)(H,24,25)/t15-,18+/m1/s1
• InChIKey: OCFPEFSVNFPTIH-QAPCUYQASA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-(carboxymethyl)-6-[(3-fluorophenyl)methyl]-decahydro-1,6-naphthyridine-4a-carboxylic acid
• IUPAC传统名: (4aS,8aR)-1-(carboxymethyl)-6-[(3-fluorophenyl)methyl]-hexahydro-2H-1,6-naphthyridine-4a-carboxylic acid
• 别名: (4aS*,8aR*)-1-(carboxymethyl)-6-(3-fluorobenzyl)octahydro-1,6-naphthyridine-4a(2H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.3406862
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.7424123
• LogD (pH = 7.4): -3.9775453
• Log P: -3.7410724
• 摩尔折射率: 89.6987 cm^3
• 极化性: 34.780293 Å^3
• 极化表面积: 81.08 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: 6
• 质子供体: 2
• Log P: 2.41
• LOG S: -5.88
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 5