(4aS,8aR)-6-(3-methylfuran-2-carbonyl)-1-[3-(methylsulfanyl)propyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 503254
• 分子式: C18H26N2O3S
• 平均质量: 350.47564
• 单一同位素质量: 350.1664137
• SMILES: C(=O)(N1C[C@H]2[C@H](N(C(=O)CC2)CCCSC)CC1)c1c(cco1)C
• Canonical SMILES: CSCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)c1occc1C
• InChI: InChI=1S/C18H26N2O3S/c1-13-7-10-23-17(13)18(22)19-9-6-15-14(12-19)4-5-16(21)20(15)8-3-11-24-2/h7,10,14-15H,3-6,8-9,11-12H2,1-2H3/t14-,15+/m0/s1
• InChIKey: PPFDTWPKBHITSH-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-(3-methylfuran-2-carbonyl)-1-[3-(methylsulfanyl)propyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-(3-methylfuran-2-carbonyl)-1-[3-(methylsulfanyl)propyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-(3-methyl-2-furoyl)-1-[3-(methylthio)propyl]octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.3784075
• LogD (pH = 7.4): 1.378408
• Log P: 1.378408
• 摩尔折射率: 96.5616 cm^3
• 极化性: 36.73374 Å^3
• 极化表面积: 53.76 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: 2.09
• LOG S: -3.54
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 5