(4aS,8aR)-6-{[2-(carboxymethoxy)phenyl]methyl}-decahydro-1,6-naphthyridine-4a-carboxylic acid

• ChemBase编号: 515968
• 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(OCC(=O)O)cccc3)CC[C@H]1NCCC2
• Canonical SMILES: OC(=O)COc1ccccc1CN1CC[C@@H]2[C@@](C1)(CCCN2)C(=O)O
• InChI: InChI=1S/C18H24N2O5/c21-16(22)11-25-14-5-2-1-4-13(14)10-20-9-6-15-18(12-20,17(23)24)7-3-8-19-15/h1-2,4-5,15,19H,3,6-12H2,(H,21,22)(H,23,24)/t15-,18+/m1/s1
• InChIKey: OAGVFHWKQLVKPF-QAPCUYQASA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-{[2-(carboxymethoxy)phenyl]methyl}-decahydro-1,6-naphthyridine-4a-carboxylic acid
• IUPAC传统名: (4aS,8aR)-6-{[2-(carboxymethoxy)phenyl]methyl}-octahydro-1,6-naphthyridine-4a-carboxylic acid
• 别名: (4aS*,8aR*)-6-[2-(carboxymethoxy)benzyl]octahydro-1,6-naphthyridine-4a(2H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.6461837
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -4.1696596
• LogD (pH = 7.4): -4.3457975
• Log P: -4.1741486
• 摩尔折射率: 90.6508 cm^3
• 极化性: 35.76306 Å^3
• 极化表面积: 99.1 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 3
• Log P: 1.28
• LOG S: -4.9
• 极化表面积: 99.1 Å^2
• 可自由旋转的化学键: 6