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

• ChemBase编号: 621869
• 分子式: C14H22N4O2
• 平均质量: 278.35008
• 单一同位素质量: 278.17427596
• SMILES: [C@@]12(C(=O)O)CN(Cc3n(ccn3)C)CC[C@H]1NCCC2
• Canonical SMILES: OC(=O)[C@@]12CCCN[C@@H]2CCN(C1)Cc1nccn1C
• InChI: InChI=1S/C14H22N4O2/c1-17-8-6-16-12(17)9-18-7-3-11-14(10-18,13(19)20)4-2-5-15-11/h6,8,11,15H,2-5,7,9-10H2,1H3,(H,19,20)/t11-,14+/m1/s1
• InChIKey: STYBKWMJYNNGGJ-RISCZKNCSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-[(1-methyl-1H-imidazol-2-yl)methyl]-decahydro-1,6-naphthyridine-4a-carboxylic acid
• IUPAC传统名: (4aS,8aR)-6-[(1-methylimidazol-2-yl)methyl]-octahydro-1,6-naphthyridine-4a-carboxylic acid
• 别名: (4aS*,8aR*)-6-[(1-methyl-1H-imidazol-2-yl)methyl]octahydro-1,6-naphthyridine-4a(2H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.6850111
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.6126585
• LogD (pH = 7.4): -2.6621146
• Log P: -2.6148827
• 摩尔折射率: 75.2815 cm^3
• 极化性: 29.441664 Å^3
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.64
• LOG S: -3.85
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 3