(4aS,8aR)-6-[3-(3,4-dimethylphenyl)propanoyl]-decahydro-1,6-naphthyridine-4a-carboxylic acid

• ChemBase编号: 324886
• 分子式: C20H28N2O3
• 平均质量: 344.44792
• 单一同位素质量: 344.20999277
• SMILES: [C@]12(CN(C(=O)CCc3cc(c(cc3)C)C)CC[C@H]1NCCC2)C(=O)O
• Canonical SMILES: O=C(N1CC[C@@H]2[C@@](C1)(CCCN2)C(=O)O)CCc1ccc(c(c1)C)C
• InChI: InChI=1S/C20H28N2O3/c1-14-4-5-16(12-15(14)2)6-7-18(23)22-11-8-17-20(13-22,19(24)25)9-3-10-21-17/h4-5,12,17,21H,3,6-11,13H2,1-2H3,(H,24,25)/t17-,20+/m1/s1
• InChIKey: GOJVHMATQGZHFG-XLIONFOSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.5345
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.025684286
• LogD (pH = 7.4): 0.029023165
• Log P: 0.029248746
• 摩尔折射率: 97.1669 cm^3
• 极化性: 37.744686 Å^3
• 极化表面积: 69.64 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: 4
• 质子供体: 2
• Log P: 3.23
• LOG S: -4.47
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 4