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

• ChemBase编号: 507334
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: N1([C@H]2[C@H](CN(CC2)Cc2nccc(c2)OC)CCC1=O)CCc1ncccc1
• Canonical SMILES: COc1ccnc(c1)CN1CC[C@@H]2[C@H](C1)CCC(=O)N2CCc1ccccn1
• InChI: InChI=1S/C22H28N4O2/c1-28-20-7-11-24-19(14-20)16-25-12-9-21-17(15-25)5-6-22(27)26(21)13-8-18-4-2-3-10-23-18/h2-4,7,10-11,14,17,21H,5-6,8-9,12-13,15-16H2,1H3/t17-,21+/m0/s1
• InChIKey: GHZHCRBNMAHKAQ-LAUBAEHRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.87571025
• LogD (pH = 7.4): 0.7086705
• Log P: 0.9713214
• 摩尔折射率: 107.3801 cm^3
• 极化性: 42.171116 Å^3
• 极化表面积: 58.56 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: 5
• 质子供体: 0
• Log P: 1.33
• LOG S: -1.81
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 6