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

• ChemBase编号: 388459
• 分子式: C28H29F3N2O2
• 平均质量: 482.5372696
• 单一同位素质量: 482.21811284
• SMILES: N1([C@@H]2[C@@H](CN(Cc3c4c(c(cc3)OC)cccc4)CC2)CCC1=O)Cc1ccc(C(F)(F)F)cc1
• Canonical SMILES: COc1ccc(c2c1cccc2)CN1CC[C@H]2[C@@H](C1)CCC(=O)N2Cc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C28H29F3N2O2/c1-35-26-12-8-20(23-4-2-3-5-24(23)26)17-32-15-14-25-21(18-32)9-13-27(34)33(25)16-19-6-10-22(11-7-19)28(29,30)31/h2-8,10-12,21,25H,9,13-18H2,1H3/t21-,25+/m1/s1
• InChIKey: YRDGBWWCHLGTJR-BWKNWUBXSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5386062
• LogD (pH = 7.4): 2.947247
• Log P: 4.874035
• 摩尔折射率: 130.4628 cm^3
• 极化性: 50.529644 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 5.32
• LOG S: -4.1
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4