(4aR,8aS)-1-(pyridin-3-ylmethyl)-6-(1,2,5-thiadiazole-3-carbonyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 516990
• 分子式: C17H19N5O2S
• 平均质量: 357.43006
• 单一同位素质量: 357.12594587
• SMILES: N1([C@@H]2[C@@H](CN(C(=O)c3nsnc3)CC2)CCC1=O)Cc1cnccc1
• Canonical SMILES: O=C1CC[C@H]2[C@@H](N1Cc1cccnc1)CCN(C2)C(=O)c1nsnc1
• InChI: InChI=1S/C17H19N5O2S/c23-16-4-3-13-11-21(17(24)14-9-19-25-20-14)7-5-15(13)22(16)10-12-2-1-6-18-8-12/h1-2,6,8-9,13,15H,3-5,7,10-11H2/t13-,15+/m1/s1
• InChIKey: XZWOSYMRLJDEID-HIFRSBDPSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aS)-1-(pyridin-3-ylmethyl)-6-(1,2,5-thiadiazole-3-carbonyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aR,8aS)-1-(pyridin-3-ylmethyl)-6-(1,2,5-thiadiazole-3-carbonyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aR*,8aS*)-1-(3-pyridinylmethyl)-6-(1,2,5-thiadiazol-3-ylcarbonyl)octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -6.573962E-4
• LogD (pH = 7.4): 0.07059672
• Log P: 0.0716062
• 摩尔折射率: 94.1521 cm^3
• 极化性: 35.22072 Å^3
• 极化表面积: 79.29 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.32
• LOG S: -0.95
• 极化表面积: 79.29 Å^2
• 可自由旋转的化学键: 3