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

• ChemBase编号: 490183
• 分子式: C21H27N3OS
• 平均质量: 369.52358
• 单一同位素质量: 369.1874835
• SMILES: N1([C@H]2[C@H](CN(CC2)Cc2nc(ccc2)C)CCC1=O)CCc1sccc1
• Canonical SMILES: O=C1CC[C@@H]2[C@H](N1CCc1cccs1)CCN(C2)Cc1cccc(n1)C
• InChI: InChI=1S/C21H27N3OS/c1-16-4-2-5-18(22-16)15-23-11-10-20-17(14-23)7-8-21(25)24(20)12-9-19-6-3-13-26-19/h2-6,13,17,20H,7-12,14-15H2,1H3/t17-,20+/m0/s1
• InChIKey: AKGZVMKYAKXYOD-FXAWDEMLSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-[(6-methylpyridin-2-yl)methyl]-1-[2-(thiophen-2-yl)ethyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-[(6-methylpyridin-2-yl)methyl]-1-[2-(thiophen-2-yl)ethyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-[(6-methylpyridin-2-yl)methyl]-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): 0.092835344
• LogD (pH = 7.4): 1.82121
• Log P: 2.3610933
• 摩尔折射率: 105.2434 cm^3
• 极化性: 40.969143 Å^3
• 极化表面积: 36.44 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: 2.69
• LOG S: -2.89
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5