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

• ChemBase编号: 830954
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: [C@@]12([C@H](N(Cc3oc(cc3)C)CCC2)CCN(C1)c1ncccn1)C(=O)O
• Canonical SMILES: Cc1ccc(o1)CN1CCC[C@]2([C@H]1CCN(C2)c1ncccn1)C(=O)O
• InChI: InChI=1S/C19H24N4O3/c1-14-4-5-15(26-14)12-22-10-2-7-19(17(24)25)13-23(11-6-16(19)22)18-20-8-3-9-21-18/h3-5,8-9,16H,2,6-7,10-13H2,1H3,(H,24,25)/t16-,19+/m1/s1
• InChIKey: WXRXBRNWIGWZTF-APWZRJJASA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-[(5-methylfuran-2-yl)methyl]-6-(pyrimidin-2-yl)-decahydro-1,6-naphthyridine-4a-carboxylic acid
• IUPAC传统名: (4aS,8aR)-1-[(5-methylfuran-2-yl)methyl]-6-(pyrimidin-2-yl)-hexahydro-2H-1,6-naphthyridine-4a-carboxylic acid
• 别名: (4aS*,8aR*)-1-[(5-methyl-2-furyl)methyl]-6-(2-pyrimidinyl)octahydro-1,6-naphthyridine-4a(2H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.7069633
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.75272495
• LogD (pH = 7.4): -0.7542525
• Log P: -0.7487351
• 摩尔折射率: 98.0471 cm^3
• 极化性: 36.929558 Å^3
• 极化表面积: 82.7 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: 6
• 质子供体: 1
• Log P: 2.92
• LOG S: -6.36
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 4