(4aS,8aR)-6-[2-(methylsulfanyl)acetyl]-1-[2-(pyridin-2-yl)ethyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 586102
• 分子式: C18H25N3O2S
• 平均质量: 347.475
• 单一同位素质量: 347.16674806
• SMILES: N1([C@H]2[C@H](CN(C(=O)CSC)CC2)CCC1=O)CCc1ncccc1
• Canonical SMILES: CSCC(=O)N1CC[C@@H]2[C@H](C1)CCC(=O)N2CCc1ccccn1
• InChI: InChI=1S/C18H25N3O2S/c1-24-13-18(23)20-10-8-16-14(12-20)5-6-17(22)21(16)11-7-15-4-2-3-9-19-15/h2-4,9,14,16H,5-8,10-13H2,1H3/t14-,16+/m0/s1
• InChIKey: DCCQBOZIJOOWMK-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-[2-(methylsulfanyl)acetyl]-1-[2-(pyridin-2-yl)ethyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-[2-(methylsulfanyl)acetyl]-1-[2-(pyridin-2-yl)ethyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-[(methylthio)acetyl]-1-(2-pyridin-2-ylethyl)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): 0.33721647
• LogD (pH = 7.4): 0.38060462
• Log P: 0.38118905
• 摩尔折射率: 95.7348 cm^3
• 极化性: 37.39744 Å^3
• 极化表面积: 53.51 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: 3
• 质子供体: 0
• Log P: 1.17
• LOG S: -1.43
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 5