(4aS,8aR)-1-[(2-aminopyridin-3-yl)methyl]-6-(pyrazin-2-yl)-decahydro-1,6-naphthyridine-4a-carboxylic acid

• ChemBase编号: 683225
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: [C@@]12([C@H](N(Cc3c(nccc3)N)CCC2)CCN(C1)c1nccnc1)C(=O)O
• Canonical SMILES: Nc1ncccc1CN1CCC[C@]2([C@H]1CCN(C2)c1nccnc1)C(=O)O
• InChI: InChI=1S/C19H24N6O2/c20-17-14(3-1-6-23-17)12-24-9-2-5-19(18(26)27)13-25(10-4-15(19)24)16-11-21-7-8-22-16/h1,3,6-8,11,15H,2,4-5,9-10,12-13H2,(H2,20,23)(H,26,27)/t15-,19+/m1/s1
• InChIKey: YIGJLGHNNJGKGO-BEFAXECRSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-[(2-aminopyridin-3-yl)methyl]-6-(pyrazin-2-yl)-decahydro-1,6-naphthyridine-4a-carboxylic acid
• IUPAC传统名: (4aS,8aR)-1-[(2-aminopyridin-3-yl)methyl]-6-(pyrazin-2-yl)-hexahydro-2H-1,6-naphthyridine-4a-carboxylic acid
• 别名: (4aS*,8aR*)-1-[(2-amino-3-pyridinyl)methyl]-6-(2-pyrazinyl)octahydro-1,6-naphthyridine-4a(2H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.9873445
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -2.108709
• LogD (pH = 7.4): -2.067396
• Log P: -2.0606802
• 摩尔折射率: 102.7529 cm^3
• 极化性: 38.52734 Å^3
• 极化表面积: 108.47 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: 2
• Log P: 0.66
• LOG S: -4.52
• 极化表面积: 108.47 Å^2
• 可自由旋转的化学键: 4