(4aS,8aR)-1-(3-methoxypropyl)-6-[2-(pyridin-4-yl)acetyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 594768
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: N1([C@H]2[C@H](CN(C(=O)Cc3ccncc3)CC2)CCC1=O)CCCOC
• Canonical SMILES: COCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)Cc1ccncc1
• InChI: InChI=1S/C19H27N3O3/c1-25-12-2-10-22-17-7-11-21(14-16(17)3-4-18(22)23)19(24)13-15-5-8-20-9-6-15/h5-6,8-9,16-17H,2-4,7,10-14H2,1H3/t16-,17+/m0/s1
• InChIKey: DZVMKROUONPSKB-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-(3-methoxypropyl)-6-[2-(pyridin-4-yl)acetyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-(3-methoxypropyl)-6-[2-(pyridin-4-yl)acetyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-(3-methoxypropyl)-6-(pyridin-4-ylacetyl)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): -0.54134345
• LogD (pH = 7.4): -0.4297034
• Log P: -0.42801926
• 摩尔折射率: 95.0956 cm^3
• 极化性: 36.875362 Å^3
• 极化表面积: 62.74 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: 4
• 质子供体: 0
• Log P: 0.27
• LOG S: -1.96
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 6