1-[(4aR,8aR)-6-[(2E)-3-phenylprop-2-en-1-yl]-decahydro-1,6-naphthyridin-1-yl]-2-(2,6-difluorophenyl)ethan-1-one

• ChemBase编号: 650324
• 分子式: C25H28F2N2O
• 平均质量: 410.4994264
• 单一同位素质量: 410.21696997
• SMILES: N1(C(=O)Cc2c(F)cccc2F)[C@H]2[C@@H](CN(CC2)C/C=C/c2ccccc2)CCC1
• Canonical SMILES: O=C(N1CCC[C@H]2[C@H]1CCN(C2)C/C=C/c1ccccc1)Cc1c(F)cccc1F
• InChI: InChI=1S/C25H28F2N2O/c26-22-11-4-12-23(27)21(22)17-25(30)29-15-6-10-20-18-28(16-13-24(20)29)14-5-9-19-7-2-1-3-8-19/h1-5,7-9,11-12,20,24H,6,10,13-18H2/b9-5+/t20-,24-/m1/s1
• InChIKey: WVTFOHQAOYNBKU-HVDCWWCASA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4aR,8aR)-6-[(2E)-3-phenylprop-2-en-1-yl]-decahydro-1,6-naphthyridin-1-yl]-2-(2,6-difluorophenyl)ethan-1-one
• IUPAC传统名: 1-[(4aR,8aR)-6-[(2E)-3-phenylprop-2-en-1-yl]-octahydro-1,6-naphthyridin-1-yl]-2-(2,6-difluorophenyl)ethanone
• 别名: (4aR*,8aR*)-1-[(2,6-difluorophenyl)acetyl]-6-[(2E)-3-phenyl-2-propen-1-yl]decahydro-1,6-naphthyridine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.3897401
• LogD (pH = 7.4): 3.1194694
• Log P: 4.348362
• 摩尔折射率: 117.0821 cm^3
• 极化性: 44.270905 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.27
• LOG S: -5.4
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 5