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

• ChemBase编号: 561994
• 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)Cc1cc(ccc1)C)C(=O)O
• Canonical SMILES: OC(=O)CN1CCC[C@]2([C@H]1CCN(C2)Cc1cccc(c1)C)C(=O)O
• InChI: InChI=1S/C19H26N2O4/c1-14-4-2-5-15(10-14)11-20-9-6-16-19(13-20,18(24)25)7-3-8-21(16)12-17(22)23/h2,4-5,10,16H,3,6-9,11-13H2,1H3,(H,22,23)(H,24,25)/t16-,19+/m1/s1
• InChIKey: JGAVEJYWMUWZCC-APWZRJJASA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 36.821484 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
• Acid pKa: 1.4379833
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.3852706
• LogD (pH = 7.4): -3.4472587
• Log P: -3.386411
• 摩尔折射率: 94.5235 cm^3

Provided by Chembridge

• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 2
• Log P: 2.82
• LOG S: -6.2