(4aS,8aR)-6-[(2-methoxyphenyl)methyl]-1-methyl-decahydro-1,6-naphthyridine-4a-carboxylic acid

• ChemBase编号: 574136
• 分子式: C18H26N2O3
• 平均质量: 318.41064
• 单一同位素质量: 318.1943427
• SMILES: [C@@]12([C@H](N(CCC2)C)CCN(C1)Cc1c(OC)cccc1)C(=O)O
• Canonical SMILES: COc1ccccc1CN1CC[C@@H]2[C@@](C1)(CCCN2C)C(=O)O
• InChI: InChI=1S/C18H26N2O3/c1-19-10-5-9-18(17(21)22)13-20(11-8-16(18)19)12-14-6-3-4-7-15(14)23-2/h3-4,6-7,16H,5,8-13H2,1-2H3,(H,21,22)/t16-,18+/m1/s1
• InChIKey: XNZJKAJEIIJTFL-AEFFLSMTSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-[(2-methoxyphenyl)methyl]-1-methyl-decahydro-1,6-naphthyridine-4a-carboxylic acid
• IUPAC传统名: (4aS,8aR)-6-[(2-methoxyphenyl)methyl]-1-methyl-hexahydro-2H-1,6-naphthyridine-4a-carboxylic acid
• 别名: (4aS*,8aR*)-6-(2-methoxybenzyl)-1-methyloctahydro-1,6-naphthyridine-4a(2H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.826419
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.7635899
• LogD (pH = 7.4): -1.1436956
• Log P: -0.84420353
• 摩尔折射率: 89.8609 cm^3
• 极化性: 35.2055 Å^3
• 极化表面积: 53.01 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: 5
• 质子供体: 1
• Log P: 2.47
• LOG S: -5.7
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 4