ethyl (4aS,8aR)-6-[2-methyl-6-(1H-pyrazol-1-yl)pyrimidin-4-yl]-decahydro-1,6-naphthyridine-4a-carboxylate

• ChemBase编号: 744952
• 分子式: C19H26N6O2
• 平均质量: 370.44874
• 单一同位素质量: 370.2117241
• SMILES: [C@]12(CN(c3nc(nc(n4nccc4)c3)C)CC[C@H]1NCCC2)C(=O)OCC
• Canonical SMILES: CCOC(=O)[C@@]12CCCN[C@@H]2CCN(C1)c1nc(C)nc(c1)n1cccn1
• InChI: InChI=1S/C19H26N6O2/c1-3-27-18(26)19-7-4-8-20-15(19)6-11-24(13-19)16-12-17(23-14(2)22-16)25-10-5-9-21-25/h5,9-10,12,15,20H,3-4,6-8,11,13H2,1-2H3/t15-,19+/m1/s1
• InChIKey: DZMWFGAFYHXRFK-BEFAXECRSA-N

名称和登记号

名称

• IUPAC标准名: ethyl (4aS,8aR)-6-[2-methyl-6-(1H-pyrazol-1-yl)pyrimidin-4-yl]-decahydro-1,6-naphthyridine-4a-carboxylate
• IUPAC传统名: ethyl (4aS,8aR)-6-[2-methyl-6-(pyrazol-1-yl)pyrimidin-4-yl]-octahydro-1,6-naphthyridine-4a-carboxylate
• 别名: ethyl (4aS*,8aR*)-6-[2-methyl-6-(1H-pyrazol-1-yl)-4-pyrimidinyl]octahydro-1,6-naphthyridine-4a(2H)-carboxylate

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.0483336
• LogD (pH = 7.4): 0.3507551
• Log P: 2.2181613
• 摩尔折射率: 103.784 cm^3
• 极化性: 38.959713 Å^3
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.4
• LOG S: -2.94
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 5