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

• ChemBase编号: 683597
• 分子式: C19H26N2O2S
• 平均质量: 346.48694
• 单一同位素质量: 346.17149908
• SMILES: N1([C@H]2[C@H](CN(C(=O)CSC)CC2)CCC1=O)CCc1ccccc1
• Canonical SMILES: CSCC(=O)N1CC[C@@H]2[C@H](C1)CCC(=O)N2CCc1ccccc1
• InChI: InChI=1S/C19H26N2O2S/c1-24-14-19(23)20-11-10-17-16(13-20)7-8-18(22)21(17)12-9-15-5-3-2-4-6-15/h2-6,16-17H,7-14H2,1H3/t16-,17+/m0/s1
• InChIKey: DBRXNHXOSUCAMT-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-[2-(methylsulfanyl)acetyl]-1-(2-phenylethyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-[2-(methylsulfanyl)acetyl]-1-(2-phenylethyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-[(methylthio)acetyl]-1-(2-phenylethyl)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): 1.5690378
• LogD (pH = 7.4): 1.569038
• Log P: 1.569038
• 摩尔折射率: 98.4695 cm^3
• 极化性: 38.289536 Å^3
• 极化表面积: 40.62 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: 2
• 质子供体: 0
• Log P: 2.66
• LOG S: -4.0
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 5