(4aS,8aR)-6-[(2,2-difluoro-2H-1,3-benzodioxol-5-yl)methyl]-decahydro-1,6-naphthyridine-4a-carboxylic acid

• ChemBase编号: 673875
• 分子式: C17H20F2N2O4
• 平均质量: 354.3485064
• 单一同位素质量: 354.13911357
• SMILES: [C@@]12(C(=O)O)CN(Cc3cc4OC(Oc4cc3)(F)F)CC[C@H]1NCCC2
• Canonical SMILES: OC(=O)[C@@]12CCCN[C@@H]2CCN(C1)Cc1ccc2c(c1)OC(O2)(F)F
• InChI: InChI=1S/C17H20F2N2O4/c18-17(19)24-12-3-2-11(8-13(12)25-17)9-21-7-4-14-16(10-21,15(22)23)5-1-6-20-14/h2-3,8,14,20H,1,4-7,9-10H2,(H,22,23)/t14-,16+/m1/s1
• InChIKey: IRXNXAWEJSADON-ZBFHGGJFSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-[(2,2-difluoro-2H-1,3-benzodioxol-5-yl)methyl]-decahydro-1,6-naphthyridine-4a-carboxylic acid
• IUPAC传统名: (4aS,8aR)-6-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-octahydro-1,6-naphthyridine-4a-carboxylic acid
• 别名: (4aS*,8aR*)-6-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]octahydro-1,6-naphthyridine-4a(2H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.320022
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.560274
• LogD (pH = 7.4): -0.020373492
• Log P: 0.2099225
• 摩尔折射率: 81.9398 cm^3
• 极化性: 32.89375 Å^3
• 极化表面积: 71.03 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: 6
• 质子供体: 2
• Log P: 3.27
• LOG S: -6.65
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 3