(4aS,8aR)-6-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)-decahydro-1,6-naphthyridine-4a-carboxylic acid

• ChemBase编号: 729817
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: [C@@]12(C(=O)O)CN(Cc3nc4n(c3)cc(cc4)C)CC[C@H]1NCCC2
• Canonical SMILES: Cc1ccc2n(c1)cc(n2)CN1CC[C@@H]2[C@@](C1)(CCCN2)C(=O)O
• InChI: InChI=1S/C18H24N4O2/c1-13-3-4-16-20-14(11-22(16)9-13)10-21-8-5-15-18(12-21,17(23)24)6-2-7-19-15/h3-4,9,11,15,19H,2,5-8,10,12H2,1H3,(H,23,24)/t15-,18+/m1/s1
• InChIKey: VJMMNCABMGJNBX-QAPCUYQASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.642815
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.8307743
• LogD (pH = 7.4): -1.5356607
• Log P: -1.4161665
• 摩尔折射率: 92.5004 cm^3
• 极化性: 35.570698 Å^3
• 极化表面积: 69.87 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: 1.75
• LOG S: -5.16
• 极化表面积: 69.87 Å^2
• 可自由旋转的化学键: 3