(4aR,8aS)-1-[2-(2-fluorophenyl)ethyl]-6-[(2-hydroxy-5-methoxyphenyl)methyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 442458
• 分子式: C24H29FN2O3
• 平均质量: 412.4970632
• 单一同位素质量: 412.21622102
• SMILES: N1([C@@H]2[C@@H](CN(Cc3c(ccc(c3)OC)O)CC2)CCC1=O)CCc1c(F)cccc1
• Canonical SMILES: COc1ccc(c(c1)CN1CC[C@H]2[C@@H](C1)CCC(=O)N2CCc1ccccc1F)O
• InChI: InChI=1S/C24H29FN2O3/c1-30-20-7-8-23(28)19(14-20)16-26-12-11-22-18(15-26)6-9-24(29)27(22)13-10-17-4-2-3-5-21(17)25/h2-5,7-8,14,18,22,28H,6,9-13,15-16H2,1H3/t18-,22+/m1/s1
• InChIKey: ZMCKTPWQEABINW-GCJKJVERSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aS)-1-[2-(2-fluorophenyl)ethyl]-6-[(2-hydroxy-5-methoxyphenyl)methyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aR,8aS)-1-[2-(2-fluorophenyl)ethyl]-6-[(2-hydroxy-5-methoxyphenyl)methyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aR*,8aS*)-1-[2-(2-fluorophenyl)ethyl]-6-(2-hydroxy-5-methoxybenzyl)octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 8.600353
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.12305327
• LogD (pH = 7.4): 1.3913745
• Log P: 2.409483
• 摩尔折射率: 114.9912 cm^3
• 极化性: 44.230907 Å^3
• 极化表面积: 53.01 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: 4
• 质子供体: 1
• Log P: 3.22
• LOG S: -3.15
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5