(4aS,8aR)-1-[(2-fluoro-5-methylphenyl)methyl]-6-(pyrazin-2-yl)-decahydro-1,6-naphthyridine-4a-carboxylic acid

• ChemBase编号: 488352
• 分子式: C21H25FN4O2
• 平均质量: 384.4472032
• 单一同位素质量: 384.19615428
• SMILES: [C@@]12([C@H](N(Cc3c(ccc(c3)C)F)CCC2)CCN(C1)c1nccnc1)C(=O)O
• Canonical SMILES: Cc1ccc(c(c1)CN1CCC[C@]2([C@H]1CCN(C2)c1cnccn1)C(=O)O)F
• InChI: InChI=1S/C21H25FN4O2/c1-15-3-4-17(22)16(11-15)13-25-9-2-6-21(20(27)28)14-26(10-5-18(21)25)19-12-23-7-8-24-19/h3-4,7-8,11-12,18H,2,5-6,9-10,13-14H2,1H3,(H,27,28)/t18-,21+/m1/s1
• InChIKey: ZBMDMJDTTIORHG-NQIIRXRSSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-[(2-fluoro-5-methylphenyl)methyl]-6-(pyrazin-2-yl)-decahydro-1,6-naphthyridine-4a-carboxylic acid
• IUPAC传统名: (4aS,8aR)-1-[(2-fluoro-5-methylphenyl)methyl]-6-(pyrazin-2-yl)-hexahydro-2H-1,6-naphthyridine-4a-carboxylic acid
• 别名: (4aS*,8aR*)-1-(2-fluoro-5-methylbenzyl)-6-(2-pyrazinyl)octahydro-1,6-naphthyridine-4a(2H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.2535827
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.05150621
• LogD (pH = 7.4): 0.039962545
• Log P: 0.052524768
• 摩尔折射率: 105.1535 cm^3
• 极化性: 39.71094 Å^3
• 极化表面积: 69.56 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: 2.78
• LOG S: -6.45
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 4