(4aS,8aR)-6-(4-aminopyrimidin-2-yl)-1-(carboxymethyl)-decahydro-1,6-naphthyridine-4a-carboxylic acid

• ChemBase编号: 831770
• 分子式: C15H21N5O4
• 平均质量: 335.35834
• 单一同位素质量: 335.15935418
• SMILES: [C@@]12([C@H](N(CC(=O)O)CCC2)CCN(c2nc(ccn2)N)C1)C(=O)O
• Canonical SMILES: OC(=O)CN1CCC[C@]2([C@H]1CCN(C2)c1nccc(n1)N)C(=O)O
• InChI: InChI=1S/C15H21N5O4/c16-11-2-5-17-14(18-11)20-7-3-10-15(9-20,13(23)24)4-1-6-19(10)8-12(21)22/h2,5,10H,1,3-4,6-9H2,(H,21,22)(H,23,24)(H2,16,17,18)/t10-,15+/m1/s1
• InChIKey: XZDYZFVOXQEUGD-BMIGLBTASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 0.93418413
• 质子受体: 9
• 质子供体: 3
• LogD (pH = 5.5): -5.9420037
• LogD (pH = 7.4): -6.093988
• Log P: -5.6034436
• 摩尔折射率: 86.9924 cm^3
• 极化性: 32.305626 Å^3
• 极化表面积: 132.88 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: 3
• Log P: 1.71
• LOG S: -5.18
• 极化表面积: 132.88 Å^2
• 可自由旋转的化学键: 4