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

• ChemBase编号: 637382
• 分子式: C18H26N2O3S
• 平均质量: 350.47564
• 单一同位素质量: 350.1664137
• SMILES: c1(C(=O)N2C[C@H]3[C@H](N(C(=O)CC3)CCCSC)CC2)c(occ1)C
• Canonical SMILES: CSCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)c1ccoc1C
• InChI: InChI=1S/C18H26N2O3S/c1-13-15(7-10-23-13)18(22)19-9-6-16-14(12-19)4-5-17(21)20(16)8-3-11-24-2/h7,10,14,16H,3-6,8-9,11-12H2,1-2H3/t14-,16+/m0/s1
• InChIKey: XKPNJVNDRXAMAX-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-(2-methylfuran-3-carbonyl)-1-[3-(methylsulfanyl)propyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-(2-methylfuran-3-carbonyl)-1-[3-(methylsulfanyl)propyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-(2-methyl-3-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): 1.1445462
• LogD (pH = 7.4): 1.1445467
• Log P: 1.1445467
• 摩尔折射率: 96.7926 cm^3
• 极化性: 36.732918 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: 1.92
• LOG S: -3.4
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 5