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

• ChemBase编号: 547212
• 分子式: C26H31F3N2O3
• 平均质量: 476.5311496
• 单一同位素质量: 476.22867752
• SMILES: N1([C@@H]2[C@@H](CN(CC2)Cc2cc(c(cc2)OC)OCC)CCC1=O)Cc1ccc(C(F)(F)F)cc1
• Canonical SMILES: CCOc1cc(ccc1OC)CN1CC[C@H]2[C@@H](C1)CCC(=O)N2Cc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C26H31F3N2O3/c1-3-34-24-14-19(6-10-23(24)33-2)15-30-13-12-22-20(17-30)7-11-25(32)31(22)16-18-4-8-21(9-5-18)26(27,28)29/h4-6,8-10,14,20,22H,3,7,11-13,15-17H2,1-2H3/t20-,22+/m1/s1
• InChIKey: YDDSLZHZDLVEPF-IRLDBZIGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2794985
• LogD (pH = 7.4): 3.0428822
• Log P: 4.083695
• 摩尔折射率: 125.2244 cm^3
• 极化性: 47.475163 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.41
• LOG S: -4.34
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 4