(4aS,8aR)-6-[(5-ethylpyridin-2-yl)methyl]-1-(3-methoxypropyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 548618
• 分子式: C20H31N3O2
• 平均质量: 345.47904
• 单一同位素质量: 345.24162725
• SMILES: N1([C@H]2[C@H](CN(CC2)Cc2ncc(cc2)CC)CCC1=O)CCCOC
• Canonical SMILES: COCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)Cc1ccc(cn1)CC
• InChI: InChI=1S/C20H31N3O2/c1-3-16-5-7-18(21-13-16)15-22-11-9-19-17(14-22)6-8-20(24)23(19)10-4-12-25-2/h5,7,13,17,19H,3-4,6,8-12,14-15H2,1-2H3/t17-,19+/m0/s1
• InChIKey: YTJJZVVUYBIQMW-PKOBYXMFSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-[(5-ethylpyridin-2-yl)methyl]-1-(3-methoxypropyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-[(5-ethylpyridin-2-yl)methyl]-1-(3-methoxypropyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-[(5-ethylpyridin-2-yl)methyl]-1-(3-methoxypropyl)octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.88185227
• LogD (pH = 7.4): 0.8149131
• Log P: 1.2746817
• 摩尔折射率: 99.8351 cm^3
• 极化性: 38.94152 Å^3
• 极化表面积: 45.67 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: 4
• 质子供体: 0
• Log P: 1.57
• LOG S: -1.76
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 7