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

• ChemBase编号: 380328
• 分子式: C18H24N2O5
• 平均质量: 348.39356
• 单一同位素质量: 348.16852188
• SMILES: [C@@]12(C(=O)O)CN(Cc3c(cc4c(c3)OCO4)OC)CC[C@H]1NCCC2
• Canonical SMILES: COc1cc2OCOc2cc1CN1CC[C@@H]2[C@@](C1)(CCCN2)C(=O)O
• InChI: InChI=1S/C18H24N2O5/c1-23-13-8-15-14(24-11-25-15)7-12(13)9-20-6-3-16-18(10-20,17(21)22)4-2-5-19-16/h7-8,16,19H,2-6,9-11H2,1H3,(H,21,22)/t16-,18+/m1/s1
• InChIKey: OOSNNRBANWCBQV-AEFFLSMTSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.2414305
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.7575548
• LogD (pH = 7.4): -1.4429559
• Log P: -1.3319455
• 摩尔折射率: 90.3331 cm^3
• 极化性: 35.87003 Å^3
• 极化表面积: 80.26 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: 7
• 质子供体: 2
• Log P: 1.94
• LOG S: -5.47
• 极化表面积: 80.26 Å^2
• 可自由旋转的化学键: 4