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

• ChemBase编号: 771975
• 分子式: C18H24N2O5
• 平均质量: 348.39356
• 单一同位素质量: 348.16852188
• SMILES: [C@@]12([C@H](N(CC(=O)O)CCC2)CCN(C1)Cc1cc(O)ccc1)C(=O)O
• Canonical SMILES: OC(=O)CN1CCC[C@]2([C@H]1CCN(C2)Cc1cccc(c1)O)C(=O)O
• InChI: InChI=1S/C18H24N2O5/c21-14-4-1-3-13(9-14)10-19-8-5-15-18(12-19,17(24)25)6-2-7-20(15)11-16(22)23/h1,3-4,9,15,21H,2,5-8,10-12H2,(H,22,23)(H,24,25)/t15-,18+/m1/s1
• InChIKey: XMRFQWIAMISGOY-QAPCUYQASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.3796134
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -4.196965
• LogD (pH = 7.4): -4.4081984
• Log P: -4.195631
• 摩尔折射率: 91.4632 cm^3
• 极化性: 35.69423 Å^3
• 极化表面积: 101.31 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: 7
• 质子供体: 3
• Log P: 1.62
• LOG S: -4.61
• 极化表面积: 101.31 Å^2
• 可自由旋转的化学键: 5