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

• ChemBase编号: 380582
• 分子式: C16H27N5O
• 平均质量: 305.41848
• 单一同位素质量: 305.22156051
• SMILES: N1([C@H]2[C@H](CN(Cc3cn(nc3)C)CC2)CCC1=O)CCNC
• Canonical SMILES: CNCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)Cc1cnn(c1)C
• InChI: InChI=1S/C16H27N5O/c1-17-6-8-21-15-5-7-20(11-13-9-18-19(2)10-13)12-14(15)3-4-16(21)22/h9-10,14-15,17H,3-8,11-12H2,1-2H3/t14-,15+/m0/s1
• InChIKey: HWDDBAGCBNDNBI-LSDHHAIUSA-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-(methylamino)ethyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-[2-(methylamino)ethyl]-6-[(1-methylpyrazol-4-yl)methyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-[2-(methylamino)ethyl]-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: 4
• 质子供体: 1
• LogD (pH = 5.5): -6.416979
• LogD (pH = 7.4): -3.5953865
• Log P: -0.49663547
• 摩尔折射率: 98.5909 cm^3
• 极化性: 33.797527 Å^3
• 极化表面积: 53.4 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: 4
• 质子供体: 1
• Log P: -0.54
• LOG S: -2.28
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 5