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

• ChemBase编号: 584253
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: N1([C@H]2[C@H](CN(c3nc(ccn3)OC)CC2)CCC1=O)CCc1ncccc1
• Canonical SMILES: COc1ccnc(n1)N1CC[C@@H]2[C@H](C1)CCC(=O)N2CCc1ccccn1
• InChI: InChI=1S/C20H25N5O2/c1-27-18-7-11-22-20(23-18)24-12-9-17-15(14-24)5-6-19(26)25(17)13-8-16-4-2-3-10-21-16/h2-4,7,10-11,15,17H,5-6,8-9,12-14H2,1H3/t15-,17+/m0/s1
• InChIKey: OQYNMGUPRRQTBJ-DOTOQJQBSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• LOG S: -2.88
• 极化表面积: 71.45 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 0
• Log P: 2.69

JChem

• 摩尔折射率: 102.8689 cm^3
• 极化性: 39.071926 Å^3
• 极化表面积: 71.45 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.5302135
• LogD (pH = 7.4): 1.6226524
• Log P: 1.6239022