(4aS,8aR)-6-(1H-1,2,3-benzotriazole-5-carbonyl)-1-[2-(methylamino)ethyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 326299
• 分子式: C18H24N6O2
• 平均质量: 356.42216
• 单一同位素质量: 356.19607404
• SMILES: N1(C(=O)c2cc3nn[nH]c3cc2)C[C@H]2[C@H](N(C(=O)CC2)CCNC)CC1
• Canonical SMILES: CNCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)c1ccc2c(c1)nn[nH]2
• InChI: InChI=1S/C18H24N6O2/c1-19-7-9-24-16-6-8-23(11-13(16)3-5-17(24)25)18(26)12-2-4-14-15(10-12)21-22-20-14/h2,4,10,13,16,19H,3,5-9,11H2,1H3,(H,20,21,22)/t13-,16+/m0/s1
• InChIKey: WPQUNMVTWYEFAE-XJKSGUPXSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-(1H-1,2,3-benzotriazole-5-carbonyl)-1-[2-(methylamino)ethyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-(1H-1,2,3-benzotriazole-5-carbonyl)-1-[2-(methylamino)ethyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-(1H-1,2,3-benzotriazol-5-ylcarbonyl)-1-[2-(methylamino)ethyl]octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 8.188269
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.399225
• LogD (pH = 7.4): -2.2950513
• Log P: -1.573177
• 摩尔折射率: 98.0167 cm^3
• 极化性: 38.14587 Å^3
• 极化表面积: 94.22 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: 5
• 质子供体: 2
• Log P: -0.25
• LOG S: -2.9
• 极化表面积: 94.22 Å^2
• 可自由旋转的化学键: 4