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

• ChemBase编号: 783929
• 分子式: C19H28N2O3S
• 平均质量: 364.50222
• 单一同位素质量: 364.18206377
• SMILES: N1([C@H]2[C@H](CN(C(=O)CCOCC)CC2)CCC1=O)CCc1sccc1
• Canonical SMILES: CCOCCC(=O)N1CC[C@@H]2[C@H](C1)CCC(=O)N2CCc1cccs1
• InChI: InChI=1S/C19H28N2O3S/c1-2-24-12-9-18(22)20-10-8-17-15(14-20)5-6-19(23)21(17)11-7-16-4-3-13-25-16/h3-4,13,15,17H,2,5-12,14H2,1H3/t15-,17+/m0/s1
• InChIKey: DXOCNVSZGIVLRS-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-(3-ethoxypropanoyl)-1-[2-(thiophen-2-yl)ethyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-(3-ethoxypropanoyl)-1-[2-(thiophen-2-yl)ethyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-(3-ethoxypropanoyl)-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): 1.2880435
• LogD (pH = 7.4): 1.288044
• Log P: 1.288044
• 摩尔折射率: 98.891 cm^3
• 极化性: 38.2825 Å^3
• 极化表面积: 49.85 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: 3
• 质子供体: 0
• Log P: 2.24
• LOG S: -3.77
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 7