1-[(4aR,8aR)-4a-hydroxy-7-(3-methylpyrazin-2-yl)-decahydro-2,7-naphthyridin-2-yl]-2-(dimethylamino)ethan-1-one

• ChemBase编号: 863582
• 分子式: C17H27N5O2
• 平均质量: 333.42858
• 单一同位素质量: 333.21647513
• SMILES: N1(c2nccnc2C)C[C@H]2[C@@](CC1)(CCN(C(=O)CN(C)C)C2)O
• Canonical SMILES: CN(CC(=O)N1CC[C@]2([C@@H](C1)CN(CC2)c1nccnc1C)O)C
• InChI: InChI=1S/C17H27N5O2/c1-13-16(19-7-6-18-13)22-9-5-17(24)4-8-21(10-14(17)11-22)15(23)12-20(2)3/h6-7,14,24H,4-5,8-12H2,1-3H3/t14-,17-/m0/s1
• InChIKey: JEZUZYRYFWMCSZ-YOEHRIQHSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4aR,8aR)-4a-hydroxy-7-(3-methylpyrazin-2-yl)-decahydro-2,7-naphthyridin-2-yl]-2-(dimethylamino)ethan-1-one
• IUPAC传统名: 1-[(4aR,8aR)-4a-hydroxy-7-(3-methylpyrazin-2-yl)-hexahydro-1H-2,7-naphthyridin-2-yl]-2-(dimethylamino)ethanone
• 别名: (4aR*,8aR*)-2-(N,N-dimethylglycyl)-7-(3-methylpyrazin-2-yl)octahydro-2,7-naphthyridin-4a(2H)-ol

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 14.387047
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.3576615
• LogD (pH = 7.4): -1.7205619
• Log P: -1.367101
• 摩尔折射率: 92.9994 cm^3
• 极化性: 35.456387 Å^3
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 3

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.01
• LOG S: -2.93
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 3