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

• ChemBase编号: 489364
• 分子式: C21H26N2O4
• 平均质量: 370.44214
• 单一同位素质量: 370.18925732
• SMILES: [C@@]12([C@H](N(Cc3cocc3)CCC2)CCN(C1)Cc1cc(O)ccc1)C(=O)O
• Canonical SMILES: Oc1cccc(c1)CN1CC[C@@H]2[C@@](C1)(CCCN2Cc1cocc1)C(=O)O
• InChI: InChI=1S/C21H26N2O4/c24-18-4-1-3-16(11-18)12-22-9-5-19-21(15-22,20(25)26)7-2-8-23(19)13-17-6-10-27-14-17/h1,3-4,6,10-11,14,19,24H,2,5,7-9,12-13,15H2,(H,25,26)/t19-,21+/m1/s1
• InChIKey: JBTJIVBVSLVFEZ-CTNGQTDRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.0214052
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.8311454
• LogD (pH = 7.4): -0.3262374
• Log P: -0.18674599
• 摩尔折射率: 102.5046 cm^3
• 极化性: 39.75481 Å^3
• 极化表面积: 77.15 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: 2.46
• LOG S: -5.49
• 极化表面积: 77.15 Å^2
• 可自由旋转的化学键: 5