(4aR,8aS)-1-[2-(diethylamino)ethyl]-6-[(2-fluoro-4-methoxyphenyl)methyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 381069
• 分子式: C22H34FN3O2
• 平均质量: 391.5226632
• 单一同位素质量: 391.26350556
• SMILES: N1([C@@H]2[C@@H](CN(Cc3c(cc(cc3)OC)F)CC2)CCC1=O)CCN(CC)CC
• Canonical SMILES: CCN(CCN1C(=O)CC[C@H]2[C@@H]1CCN(C2)Cc1ccc(cc1F)OC)CC
• InChI: InChI=1S/C22H34FN3O2/c1-4-24(5-2)12-13-26-21-10-11-25(16-18(21)7-9-22(26)27)15-17-6-8-19(28-3)14-20(17)23/h6,8,14,18,21H,4-5,7,9-13,15-16H2,1-3H3/t18-,21+/m1/s1
• InChIKey: NQCOSWZBCWQWCL-NQIIRXRSSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aS)-1-[2-(diethylamino)ethyl]-6-[(2-fluoro-4-methoxyphenyl)methyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aR,8aS)-1-[2-(diethylamino)ethyl]-6-[(2-fluoro-4-methoxyphenyl)methyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aR*,8aS*)-1-[2-(diethylamino)ethyl]-6-(2-fluoro-4-methoxybenzyl)octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.409847
• LogD (pH = 7.4): -0.074197315
• Log P: 2.157199
• 摩尔折射率: 111.159 cm^3
• 极化性: 42.923008 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.68
• LOG S: 0.15
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 4