(4aS,8aR)-6-(5-fluoropyrimidin-2-yl)-1-[2-(pyridin-2-yl)ethyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 544422
• 分子式: C19H22FN5O
• 平均质量: 355.4092832
• 单一同位素质量: 355.18083857
• SMILES: N1([C@H]2[C@H](CN(c3ncc(cn3)F)CC2)CCC1=O)CCc1ncccc1
• Canonical SMILES: Fc1cnc(nc1)N1CC[C@@H]2[C@H](C1)CCC(=O)N2CCc1ccccn1
• InChI: InChI=1S/C19H22FN5O/c20-15-11-22-19(23-12-15)24-9-7-17-14(13-24)4-5-18(26)25(17)10-6-16-3-1-2-8-21-16/h1-3,8,11-12,14,17H,4-7,9-10,13H2/t14-,17+/m0/s1
• InChIKey: GQRQXPHMOHPYTE-WMLDXEAASA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-(5-fluoropyrimidin-2-yl)-1-[2-(pyridin-2-yl)ethyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-(5-fluoropyrimidin-2-yl)-1-[2-(pyridin-2-yl)ethyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-(5-fluoropyrimidin-2-yl)-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): 1.2858256
• LogD (pH = 7.4): 1.3292332
• Log P: 1.3298179
• 摩尔折射率: 96.3086 cm^3
• 极化性: 36.236893 Å^3
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.35
• LOG S: -2.5
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 4