(4aS,8aR)-1-(3-methoxypropyl)-6-[2-(pyridin-2-ylsulfanyl)acetyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 579054
• 分子式: C19H27N3O3S
• 平均质量: 377.50098
• 单一同位素质量: 377.17731274
• SMILES: N1([C@H]2[C@H](CN(C(=O)CSc3ncccc3)CC2)CCC1=O)CCCOC
• Canonical SMILES: COCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)CSc1ccccn1
• InChI: InChI=1S/C19H27N3O3S/c1-25-12-4-10-22-16-8-11-21(13-15(16)6-7-18(22)23)19(24)14-26-17-5-2-3-9-20-17/h2-3,5,9,15-16H,4,6-8,10-14H2,1H3/t15-,16+/m0/s1
• InChIKey: DIGKWAWLUNGKBQ-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-(3-methoxypropyl)-6-[2-(pyridin-2-ylsulfanyl)acetyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-(3-methoxypropyl)-6-[2-(pyridin-2-ylsulfanyl)acetyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-(3-methoxypropyl)-6-[(pyridin-2-ylthio)acetyl]octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 18.787853
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.3207088
• LogD (pH = 7.4): 0.32352054
• Log P: 0.3235565
• 摩尔折射率: 103.0926 cm^3
• 极化性: 39.943924 Å^3
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.25
• LOG S: -3.02
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 7