(4aS,8aR)-6-(3-methoxypropanoyl)-1-[2-(thiophen-2-yl)ethyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 718171
• 分子式: C18H26N2O3S
• 平均质量: 350.47564
• 单一同位素质量: 350.1664137
• SMILES: N1([C@H]2[C@H](CN(C(=O)CCOC)CC2)CCC1=O)CCc1sccc1
• Canonical SMILES: COCCC(=O)N1CC[C@@H]2[C@H](C1)CCC(=O)N2CCc1cccs1
• InChI: InChI=1S/C18H26N2O3S/c1-23-11-8-17(21)19-9-7-16-14(13-19)4-5-18(22)20(16)10-6-15-3-2-12-24-15/h2-3,12,14,16H,4-11,13H2,1H3/t14-,16+/m0/s1
• InChIKey: QJPQLCCZJYHLJJ-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-(3-methoxypropanoyl)-1-[2-(thiophen-2-yl)ethyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-(3-methoxypropanoyl)-1-[2-(thiophen-2-yl)ethyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-(3-methoxypropanoyl)-1-[2-(2-thienyl)ethyl]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): 0.9312356
• LogD (pH = 7.4): 0.93123597
• Log P: 0.93123597
• 摩尔折射率: 94.1424 cm^3
• 极化性: 36.447853 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.7
• LOG S: -3.21
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6