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

• ChemBase编号: 317543
• 分子式: C19H26N2O4
• 平均质量: 346.42074
• 单一同位素质量: 346.18925732
• SMILES: [C@@]12([C@H](N(CC(=O)O)CCC2)CCN(C1)Cc1c(C)cccc1)C(=O)O
• Canonical SMILES: OC(=O)CN1CCC[C@]2([C@H]1CCN(C2)Cc1ccccc1C)C(=O)O
• InChI: InChI=1S/C19H26N2O4/c1-14-5-2-3-6-15(14)11-20-10-7-16-19(13-20,18(24)25)8-4-9-21(16)12-17(22)23/h2-3,5-6,16H,4,7-13H2,1H3,(H,22,23)(H,24,25)/t16-,19+/m1/s1
• InChIKey: UVJYQXFRICCXQS-APWZRJJASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.4264508
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.38684
• LogD (pH = 7.4): -3.4342434
• Log P: -3.3875039
• 摩尔折射率: 94.5235 cm^3
• 极化性: 36.821705 Å^3
• 极化表面积: 81.08 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: 2.82
• LOG S: -6.2
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 5