(4aS,8aR)-6-(thiophen-3-ylmethyl)-decahydro-1,6-naphthyridine-4a-carboxylic acid

• ChemBase编号: 378354
• 分子式: C14H20N2O2S
• 平均质量: 280.3858
• 单一同位素质量: 280.12454889
• SMILES: [C@@]12(C(=O)O)CN(Cc3cscc3)CC[C@H]1NCCC2
• Canonical SMILES: OC(=O)[C@@]12CCCN[C@@H]2CCN(C1)Cc1cscc1
• InChI: InChI=1S/C14H20N2O2S/c17-13(18)14-4-1-5-15-12(14)2-6-16(10-14)8-11-3-7-19-9-11/h3,7,9,12,15H,1-2,4-6,8,10H2,(H,17,18)/t12-,14+/m1/s1
• InChIKey: FUIZMYILNDWEOR-OCCSQVGLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.3695447
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.2957091
• LogD (pH = 7.4): -1.5660666
• Log P: -1.0588374
• 摩尔折射率: 75.2088 cm^3
• 极化性: 29.512423 Å^3
• 极化表面积: 52.57 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: 4
• 质子供体: 2
• Log P: 1.84
• LOG S: -4.89
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 3