6-[(3-chloro-4-hydroxyphenyl)methyl]-3-[(2-methylphenyl)methyl]-1-(pyridin-2-ylmethyl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one

• ChemBase编号: 419460
• 分子式: C29H28ClN3O2
• 平均质量: 486.00452
• 单一同位素质量: 485.18700483
• SMILES: n1(c2c(cc(c1=O)Cc1c(C)cccc1)CN(CC2)Cc1cc(c(cc1)O)Cl)Cc1ncccc1
• Canonical SMILES: Cc1ccccc1Cc1cc2CN(CCc2n(c1=O)Cc1ccccn1)Cc1ccc(c(c1)Cl)O
• InChI: InChI=1S/C29H28ClN3O2/c1-20-6-2-3-7-22(20)15-23-16-24-18-32(17-21-9-10-28(34)26(30)14-21)13-11-27(24)33(29(23)35)19-25-8-4-5-12-31-25/h2-10,12,14,16,34H,11,13,15,17-19H2,1H3
• InChIKey: ZXCOHYPCGGKHRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(3-chloro-4-hydroxyphenyl)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-[(3-chloro-4-hydroxyphenyl)methyl]-3-[(2-methylphenyl)methyl]-1-(pyridin-2-ylmethyl)-7,8-dihydro-5H-1,6-naphthyridin-2-one
• 别名: 6-(3-chloro-4-hydroxybenzyl)-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: 7.95644
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.474425
• LogD (pH = 7.4): 4.547726
• Log P: 4.508138
• 摩尔折射率: 142.1185 cm^3
• 极化性: 53.918987 Å^3
• 极化表面积: 56.67 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: 4.6
• LOG S: -5.86
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 6