(4aR,8aS)-6-[(3-ethoxy-4-hydroxyphenyl)methyl]-1-{[3-(trifluoromethyl)phenyl]methyl}-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 556375
• 分子式: C25H29F3N2O3
• 平均质量: 462.5045696
• 单一同位素质量: 462.21302746
• SMILES: N1([C@@H]2[C@@H](CN(CC2)Cc2cc(c(cc2)O)OCC)CCC1=O)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: CCOc1cc(ccc1O)CN1CC[C@H]2[C@@H](C1)CCC(=O)N2Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C25H29F3N2O3/c1-2-33-23-13-18(6-8-22(23)31)14-29-11-10-21-19(16-29)7-9-24(32)30(21)15-17-4-3-5-20(12-17)25(26,27)28/h3-6,8,12-13,19,21,31H,2,7,9-11,14-16H2,1H3/t19-,21+/m1/s1
• InChIKey: QPZNRZNFAVCMLF-CTNGQTDRSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aS)-6-[(3-ethoxy-4-hydroxyphenyl)methyl]-1-{[3-(trifluoromethyl)phenyl]methyl}-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aR,8aS)-6-[(3-ethoxy-4-hydroxyphenyl)methyl]-1-{[3-(trifluoromethyl)phenyl]methyl}-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aR*,8aS*)-6-(3-ethoxy-4-hydroxybenzyl)-1-[3-(trifluoromethyl)benzyl]octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 9.930904
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1302869
• LogD (pH = 7.4): 2.8918085
• Log P: 3.7892323
• 摩尔折射率: 120.7421 cm^3
• 极化性: 45.57758 Å^3
• 极化表面积: 53.01 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: 4
• 质子供体: 1
• Log P: 3.93
• LOG S: -4.79
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 4