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

• ChemBase编号: 407429
• 分子式: C25H29F3N2O
• 平均质量: 430.5057696
• 单一同位素质量: 430.22319822
• SMILES: N1([C@@H]2[C@@H](CN(Cc3c(ccc(c3)C)C)CC2)CCC1=O)Cc1ccc(C(F)(F)F)cc1
• Canonical SMILES: Cc1ccc(c(c1)CN1CC[C@H]2[C@@H](C1)CCC(=O)N2Cc1ccc(cc1)C(F)(F)F)C
• InChI: InChI=1S/C25H29F3N2O/c1-17-3-4-18(2)21(13-17)16-29-12-11-23-20(15-29)7-10-24(31)30(23)14-19-5-8-22(9-6-19)25(26,27)28/h3-6,8-9,13,20,23H,7,10-12,14-16H2,1-2H3/t20-,23+/m1/s1
• InChIKey: XHGZWJQNAGIFBL-OFNKIYASSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.7070873
• LogD (pH = 7.4): 3.0560455
• Log P: 5.0690722
• 摩尔折射率: 117.6318 cm^3
• 极化性: 44.07042 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 5.17
• LOG S: -4.11
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4