(4aS,8aR)-6-[(3,5-dimethoxyphenyl)methyl]-decahydro-1,6-naphthyridine-4a-carboxylic acid

• ChemBase编号: 666969
• 分子式: C18H26N2O4
• 平均质量: 334.41004
• 单一同位素质量: 334.18925732
• SMILES: [C@@]12(C(=O)O)CN(Cc3cc(cc(c3)OC)OC)CC[C@H]1NCCC2
• Canonical SMILES: COc1cc(CN2CC[C@@H]3[C@@](C2)(CCCN3)C(=O)O)cc(c1)OC
• InChI: InChI=1S/C18H26N2O4/c1-23-14-8-13(9-15(10-14)24-2)11-20-7-4-16-18(12-20,17(21)22)5-3-6-19-16/h8-10,16,19H,3-7,11-12H2,1-2H3,(H,21,22)/t16-,18+/m1/s1
• InChIKey: UHXHOCWVRITQRL-AEFFLSMTSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.3542097
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.9936697
• LogD (pH = 7.4): -1.4022202
• Log P: -1.1254754
• 摩尔折射率: 91.0294 cm^3
• 极化性: 35.892025 Å^3
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.87
• LOG S: -5.31
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 5