6-[(2-hydroxy-6-methoxyphenyl)methyl]-3-[(2-methylphenyl)methyl]-1-(pyridin-2-ylmethyl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one

• ChemBase编号: 436264
• 分子式: C30H31N3O3
• 平均质量: 481.58544
• 单一同位素质量: 481.23654187
• SMILES: n1(c2c(cc(c1=O)Cc1c(C)cccc1)CN(Cc1c(O)cccc1OC)CC2)Cc1ncccc1
• Canonical SMILES: COc1cccc(c1CN1CCc2c(C1)cc(c(=O)n2Cc1ccccn1)Cc1ccccc1C)O
• InChI: InChI=1S/C30H31N3O3/c1-21-8-3-4-9-22(21)16-23-17-24-18-32(20-26-28(34)11-7-12-29(26)36-2)15-13-27(24)33(30(23)35)19-25-10-5-6-14-31-25/h3-12,14,17,34H,13,15-16,18-20H2,1-2H3
• InChIKey: FOEIUPAGZFETRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(2-hydroxy-6-methoxyphenyl)methyl]-3-[(2-methylphenyl)methyl]-1-(pyridin-2-ylmethyl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one
• IUPAC传统名: 6-[(2-hydroxy-6-methoxyphenyl)methyl]-3-[(2-methylphenyl)methyl]-1-(pyridin-2-ylmethyl)-7,8-dihydro-5H-1,6-naphthyridin-2-one
• 别名: 6-(2-hydroxy-6-methoxybenzyl)-3-(2-methylbenzyl)-1-(2-pyridinylmethyl)-5,6,7,8-tetrahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 8.816253
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6890099
• LogD (pH = 7.4): 3.393315
• Log P: 3.6540074
• 摩尔折射率: 143.7769 cm^3
• 极化性: 54.56262 Å^3
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.97
• LOG S: -4.76
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 6