(4aR,8aS)-6-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-1-{[3-(trifluoromethyl)phenyl]methyl}-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 397466
• 分子式: C24H24ClF3N2O3
• 平均质量: 480.9071696
• 单一同位素质量: 480.14275498
• SMILES: N1([C@@H]2[C@@H](CN(Cc3c(cc4c(c3)OCO4)Cl)CC2)CCC1=O)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: O=C1CC[C@H]2[C@@H](N1Cc1cccc(c1)C(F)(F)F)CCN(C2)Cc1cc2OCOc2cc1Cl
• InChI: InChI=1S/C24H24ClF3N2O3/c25-19-10-22-21(32-14-33-22)9-17(19)13-29-7-6-20-16(12-29)4-5-23(31)30(20)11-15-2-1-3-18(8-15)24(26,27)28/h1-3,8-10,16,20H,4-7,11-14H2/t16-,20+/m1/s1
• InChIKey: NLRFRPNWBHPZHV-UZLBHIALSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aS)-6-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-1-{[3-(trifluoromethyl)phenyl]methyl}-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aR,8aS)-6-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-1-{[3-(trifluoromethyl)phenyl]methyl}-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aR*,8aS*)-6-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1-[3-(trifluoromethyl)benzyl]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): 2.1564064
• LogD (pH = 7.4): 3.8399932
• Log P: 4.2695074
• 摩尔折射率: 118.1211 cm^3
• 极化性: 45.04537 Å^3
• 极化表面积: 42.01 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: 4
• 质子供体: 0
• Log P: 4.56
• LOG S: -3.74
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 4