(2E)-1-[(4aR,8aS)-6-[3-(pyridin-3-yl)propanoyl]-decahydro-1,6-naphthyridin-1-yl]-3-(2-fluorophenyl)prop-2-en-1-one

• ChemBase编号: 374523
• 分子式: C25H28FN3O2
• 平均质量: 421.5071232
• 单一同位素质量: 421.21655537
• SMILES: N1([C@@H]2[C@@H](CN(C(=O)CCc3cnccc3)CC2)CCC1)C(=O)/C=C/c1c(F)cccc1
• Canonical SMILES: O=C(N1CC[C@H]2[C@@H](C1)CCCN2C(=O)/C=C/c1ccccc1F)CCc1cccnc1
• InChI: InChI=1S/C25H28FN3O2/c26-22-8-2-1-6-20(22)10-12-25(31)29-15-4-7-21-18-28(16-13-23(21)29)24(30)11-9-19-5-3-14-27-17-19/h1-3,5-6,8,10,12,14,17,21,23H,4,7,9,11,13,15-16,18H2/b12-10+/t21-,23+/m1/s1
• InChIKey: WVXYEINDGVVRHN-HRQOKUPJSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-1-[(4aR,8aS)-6-[3-(pyridin-3-yl)propanoyl]-decahydro-1,6-naphthyridin-1-yl]-3-(2-fluorophenyl)prop-2-en-1-one
• IUPAC传统名: (2E)-1-[(4aR,8aS)-6-[3-(pyridin-3-yl)propanoyl]-octahydro-1,6-naphthyridin-1-yl]-3-(2-fluorophenyl)prop-2-en-1-one
• 别名: (4aR*,8aS*)-1-[(2E)-3-(2-fluorophenyl)-2-propenoyl]-6-[3-(3-pyridinyl)propanoyl]decahydro-1,6-naphthyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5925803
• LogD (pH = 7.4): 2.6831713
• Log P: 2.6844935
• 摩尔折射率: 119.066 cm^3
• 极化性: 45.25124 Å^3
• 极化表面积: 53.51 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: 3
• 质子供体: 0
• Log P: 2.3
• LOG S: -5.02
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 5