(4aS,8aR)-1-(carboxymethyl)-6-(5,6-dimethylpyrimidin-4-yl)-decahydro-1,6-naphthyridine-4a-carboxylic acid

• ChemBase编号: 742403
• 分子式: C17H24N4O4
• 平均质量: 348.39686
• 单一同位素质量: 348.17975527
• SMILES: [C@@]12([C@H](N(CC(=O)O)CCC2)CCN(c2c(c(ncn2)C)C)C1)C(=O)O
• Canonical SMILES: OC(=O)CN1CCC[C@]2([C@H]1CCN(C2)c1ncnc(c1C)C)C(=O)O
• InChI: InChI=1S/C17H24N4O4/c1-11-12(2)18-10-19-15(11)21-7-4-13-17(9-21,16(24)25)5-3-6-20(13)8-14(22)23/h10,13H,3-9H2,1-2H3,(H,22,23)(H,24,25)/t13-,17+/m1/s1
• InChIKey: BFVLYZPDVBIQTO-DYVFJYSZSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-(carboxymethyl)-6-(5,6-dimethylpyrimidin-4-yl)-decahydro-1,6-naphthyridine-4a-carboxylic acid
• IUPAC传统名: (4aS,8aR)-1-(carboxymethyl)-6-(5,6-dimethylpyrimidin-4-yl)-hexahydro-2H-1,6-naphthyridine-4a-carboxylic acid
• 别名: (4aS*,8aR*)-1-(carboxymethyl)-6-(5,6-dimethyl-4-pyrimidinyl)octahydro-1,6-naphthyridine-4a(2H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 0.96282244
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -4.2616067
• LogD (pH = 7.4): -5.1110773
• Log P: -4.1480274
• 摩尔折射率: 91.9787 cm^3
• 极化性: 34.647533 Å^3
• 极化表面积: 106.86 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: 7
• 质子供体: 2
• Log P: 1.25
• LOG S: -4.88
• 极化表面积: 106.86 Å^2
• 可自由旋转的化学键: 4