6-[4-(1H-indol-3-yl)butan-2-yl]-3-[(2-methoxyphenyl)methyl]-1-methyl-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one

• ChemBase编号: 412471
• 分子式: C29H33N3O2
• 平均质量: 455.59122
• 单一同位素质量: 455.25727731
• SMILES: c12c(n(c(=O)c(c1)Cc1c(OC)cccc1)C)CCN(C2)C(CCc1c[nH]c2c1cccc2)C
• Canonical SMILES: COc1ccccc1Cc1cc2CN(CCc2n(c1=O)C)C(CCc1c[nH]c2c1cccc2)C
• InChI: InChI=1S/C29H33N3O2/c1-20(12-13-22-18-30-26-10-6-5-9-25(22)26)32-15-14-27-24(19-32)17-23(29(33)31(27)2)16-21-8-4-7-11-28(21)34-3/h4-11,17-18,20,30H,12-16,19H2,1-3H3
• InChIKey: VQSVGDRCDKRJMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[4-(1H-indol-3-yl)butan-2-yl]-3-[(2-methoxyphenyl)methyl]-1-methyl-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one
• IUPAC传统名: 6-[4-(1H-indol-3-yl)butan-2-yl]-3-[(2-methoxyphenyl)methyl]-1-methyl-7,8-dihydro-5H-1,6-naphthyridin-2-one
• 别名: 6-[3-(1H-indol-3-yl)-1-methylpropyl]-3-(2-methoxybenzyl)-1-methyl-5,6,7,8-tetrahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 17.304564
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2804586
• LogD (pH = 7.4): 2.9126208
• Log P: 4.434866
• 摩尔折射率: 139.6826 cm^3
• 极化性: 54.205563 Å^3
• 极化表面积: 48.57 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: 3
• 质子供体: 1
• Log P: 4.79
• LOG S: -5.73
• 极化表面积: 50.26 Å^2
• 可自由旋转的化学键: 6