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

• ChemBase编号: 394460
• 分子式: C17H23FN2O3
• 平均质量: 322.3745232
• 单一同位素质量: 322.16927083
• SMILES: [C@]12(C(=O)O)[C@H](NCCC2)CCN(C1)CCOc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)OCCN1CC[C@@H]2[C@@](C1)(CCCN2)C(=O)O
• InChI: InChI=1S/C17H23FN2O3/c18-13-2-4-14(5-3-13)23-11-10-20-9-6-15-17(12-20,16(21)22)7-1-8-19-15/h2-5,15,19H,1,6-12H2,(H,21,22)/t15-,17+/m1/s1
• InChIKey: YTZDRUYCHCLHTF-WBVHZDCISA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.5453117
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.8928905
• LogD (pH = 7.4): -1.1950835
• Log P: -0.7652698
• 摩尔折射率: 84.259 cm^3
• 极化性: 33.06147 Å^3
• 极化表面积: 61.8 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: 5
• 质子供体: 2
• Log P: 2.62
• LOG S: -5.86
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 5