(4aS,8aR)-6-[(1-methyl-1H-pyrazol-4-yl)methyl]-1-(2-methylpropyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 563533
• 分子式: C17H28N4O
• 平均质量: 304.43042
• 单一同位素质量: 304.22631154
• SMILES: N1([C@H]2[C@H](CN(Cc3cn(nc3)C)CC2)CCC1=O)CC(C)C
• Canonical SMILES: CC(CN1C(=O)CC[C@@H]2[C@H]1CCN(C2)Cc1cnn(c1)C)C
• InChI: InChI=1S/C17H28N4O/c1-13(2)9-21-16-6-7-20(11-14-8-18-19(3)10-14)12-15(16)4-5-17(21)22/h8,10,13,15-16H,4-7,9,11-12H2,1-3H3/t15-,16+/m0/s1
• InChIKey: AKUNACBLYITXKI-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-[(1-methyl-1H-pyrazol-4-yl)methyl]-1-(2-methylpropyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-(2-methylpropyl)-6-[(1-methylpyrazol-4-yl)methyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-isobutyl-6-[(1-methyl-1H-pyrazol-4-yl)methyl]octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.6275588
• LogD (pH = 7.4): 0.14269607
• Log P: 1.1120712
• 摩尔折射率: 99.6107 cm^3
• 极化性: 34.110493 Å^3
• 极化表面积: 41.37 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: 3
• 质子供体: 0
• Log P: 1.21
• LOG S: -2.45
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4