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

• ChemBase编号: 567159
• 分子式: C26H29F3N2O5
• 平均质量: 506.5140696
• 单一同位素质量: 506.2028567
• SMILES: N1([C@@H]2[C@@H](CN(C(=O)c3cc(c(c(c3)OC)OC)OC)CC2)CCC1=O)Cc1ccc(C(F)(F)F)cc1
• Canonical SMILES: COc1cc(cc(c1OC)OC)C(=O)N1CC[C@H]2[C@@H](C1)CCC(=O)N2Cc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C26H29F3N2O5/c1-34-21-12-18(13-22(35-2)24(21)36-3)25(33)30-11-10-20-17(15-30)6-9-23(32)31(20)14-16-4-7-19(8-5-16)26(27,28)29/h4-5,7-8,12-13,17,20H,6,9-11,14-15H2,1-3H3/t17-,20+/m1/s1
• InChIKey: SVUJVQGNNOLVMO-XLIONFOSSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aS)-1-{[4-(trifluoromethyl)phenyl]methyl}-6-(3,4,5-trimethoxybenzoyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aR,8aS)-1-{[4-(trifluoromethyl)phenyl]methyl}-6-(3,4,5-trimethoxybenzoyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aR*,8aS*)-1-[4-(trifluoromethyl)benzyl]-6-(3,4,5-trimethoxybenzoyl)octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.925811
• LogD (pH = 7.4): 2.9258113
• Log P: 2.9258113
• 摩尔折射率: 127.2681 cm^3
• 极化性: 47.76649 Å^3
• 极化表面积: 68.31 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.43
• LOG S: -4.59
• 极化表面积: 68.31 Å^2
• 可自由旋转的化学键: 3