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

• ChemBase编号: 347889
• 分子式: C26H29N3O
• 平均质量: 399.52796
• 单一同位素质量: 399.23106256
• SMILES: n1(c2c(cc(c1=O)Cc1c(C)cccc1)CN(CC2)CC1CC1)Cc1ncccc1
• Canonical SMILES: Cc1ccccc1Cc1cc2CN(CCc2n(c1=O)Cc1ccccn1)CC1CC1
• InChI: InChI=1S/C26H29N3O/c1-19-6-2-3-7-21(19)14-22-15-23-17-28(16-20-9-10-20)13-11-25(23)29(26(22)30)18-24-8-4-5-12-27-24/h2-8,12,15,20H,9-11,13-14,16-18H2,1H3
• InChIKey: CEFVIRHNHGUPPE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.67631066
• LogD (pH = 7.4): 2.4508173
• Log P: 3.5017686
• 摩尔折射率: 122.6622 cm^3
• 极化性: 46.664845 Å^3
• 极化表面积: 36.44 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: 3
• 质子供体: 0
• Log P: 3.79
• LOG S: -4.32
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 6