(4aR,8aS)-1-[2-(diethylamino)ethyl]-6-[(2E)-3-(3-fluorophenyl)prop-2-enoyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 337844
• 分子式: C23H32FN3O2
• 平均质量: 401.5174832
• 单一同位素质量: 401.2478555
• SMILES: N1([C@@H]2[C@@H](CN(C(=O)/C=C/c3cc(F)ccc3)CC2)CCC1=O)CCN(CC)CC
• Canonical SMILES: CCN(CCN1C(=O)CC[C@H]2[C@@H]1CCN(C2)C(=O)/C=C/c1cccc(c1)F)CC
• InChI: InChI=1S/C23H32FN3O2/c1-3-25(4-2)14-15-27-21-12-13-26(17-19(21)9-11-23(27)29)22(28)10-8-18-6-5-7-20(24)16-18/h5-8,10,16,19,21H,3-4,9,11-15,17H2,1-2H3/b10-8+/t19-,21+/m1/s1
• InChIKey: KVLGORBNFPQERO-ANXGTHGUSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aS)-1-[2-(diethylamino)ethyl]-6-[(2E)-3-(3-fluorophenyl)prop-2-enoyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aR,8aS)-1-[2-(diethylamino)ethyl]-6-[(2E)-3-(3-fluorophenyl)prop-2-enoyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aR*,8aS*)-1-[2-(diethylamino)ethyl]-6-[(2E)-3-(3-fluorophenyl)-2-propenoyl]octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.0304613
• LogD (pH = 7.4): 0.55703783
• Log P: 2.1767235
• 摩尔折射率: 114.7706 cm^3
• 极化性: 43.6066 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.39
• LOG S: -2.65
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4