(4aS,8aR)-6-[2-(3-fluorophenoxy)acetyl]-decahydro-1,6-naphthyridine-4a-carboxylic acid

• ChemBase编号: 628957
• 分子式: C17H21FN2O4
• 平均质量: 336.3580432
• 单一同位素质量: 336.14853538
• SMILES: [C@]12(CN(C(=O)COc3cc(F)ccc3)CC[C@H]1NCCC2)C(=O)O
• Canonical SMILES: Fc1cccc(c1)OCC(=O)N1CC[C@@H]2[C@@](C1)(CCCN2)C(=O)O
• InChI: InChI=1S/C17H21FN2O4/c18-12-3-1-4-13(9-12)24-10-15(21)20-8-5-14-17(11-20,16(22)23)6-2-7-19-14/h1,3-4,9,14,19H,2,5-8,10-11H2,(H,22,23)/t14-,17+/m1/s1
• InChIKey: BTQOUDCRLTXKFG-PBHICJAKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.0098412
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.6178039
• LogD (pH = 7.4): -1.6171464
• Log P: -1.6168686
• 摩尔折射率: 83.9401 cm^3
• 极化性: 32.81177 Å^3
• 极化表面积: 78.87 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: 1.53
• LOG S: -2.96
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 4