methyl 4-{[(4aR,8aS)-2-oxo-1-{[3-(trifluoromethyl)phenyl]methyl}-decahydro-1,6-naphthyridin-6-yl]methyl}benzoate

• ChemBase编号: 771427
• 分子式: C25H27F3N2O3
• 平均质量: 460.4886896
• 单一同位素质量: 460.19737739
• SMILES: N1([C@@H]2[C@@H](CN(CC2)Cc2ccc(C(=O)OC)cc2)CCC1=O)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: COC(=O)c1ccc(cc1)CN1CC[C@H]2[C@@H](C1)CCC(=O)N2Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C25H27F3N2O3/c1-33-24(32)19-7-5-17(6-8-19)14-29-12-11-22-20(16-29)9-10-23(31)30(22)15-18-3-2-4-21(13-18)25(26,27)28/h2-8,13,20,22H,9-12,14-16H2,1H3/t20-,22+/m1/s1
• InChIKey: FHAPJGUZXGZTLU-IRLDBZIGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0706469
• LogD (pH = 7.4): 2.7950275
• Log P: 4.0457063
• 摩尔折射率: 119.5747 cm^3
• 极化性: 45.039227 Å^3
• 极化表面积: 49.85 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: 0
• Log P: 4.19
• LOG S: -4.44
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5