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

• ChemBase编号: 329986
• 分子式: C28H32N2O3
• 平均质量: 444.56528
• 单一同位素质量: 444.24129289
• SMILES: n1(c2c(cc(c1=O)Cc1c(C)cccc1)CN(Cc1c(O)cccc1OC)CC2)CC1CC1
• Canonical SMILES: COc1cccc(c1CN1CCc2c(C1)cc(c(=O)n2CC1CC1)Cc1ccccc1C)O
• InChI: InChI=1S/C28H32N2O3/c1-19-6-3-4-7-21(19)14-22-15-23-17-29(18-24-26(31)8-5-9-27(24)33-2)13-12-25(23)30(28(22)32)16-20-10-11-20/h3-9,15,20,31H,10-14,16-18H2,1-2H3
• InChIKey: JJSKRQHIZUODQH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.825083
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8618046
• LogD (pH = 7.4): 3.5600784
• Log P: 3.8307073
• 摩尔折射率: 133.7854 cm^3
• 极化性: 50.663307 Å^3
• 极化表面积: 53.01 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: 4
• 质子供体: 1
• Log P: 4.67
• LOG S: -4.43
• 极化表面积: 54.7 Å^2
• 可自由旋转的化学键: 6