3-(3-chlorophenyl)-1-(pyridin-3-ylmethyl)-6-(pyridine-2-carbonyl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one

• ChemBase编号: 642154
• 分子式: C26H21ClN4O2
• 平均质量: 456.92354
• 单一同位素质量: 456.13530361
• SMILES: n1(c(=O)c(cc2c1CCN(C(=O)c1ncccc1)C2)c1cc(Cl)ccc1)Cc1cnccc1
• Canonical SMILES: Clc1cccc(c1)c1cc2CN(CCc2n(c1=O)Cc1cccnc1)C(=O)c1ccccn1
• InChI: InChI=1S/C26H21ClN4O2/c27-21-7-3-6-19(13-21)22-14-20-17-30(26(33)23-8-1-2-11-29-23)12-9-24(20)31(25(22)32)16-18-5-4-10-28-15-18/h1-8,10-11,13-15H,9,12,16-17H2
• InChIKey: BJIBIJMSHGJUKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-chlorophenyl)-1-(pyridin-3-ylmethyl)-6-(pyridine-2-carbonyl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one
• IUPAC传统名: 3-(3-chlorophenyl)-1-(pyridin-3-ylmethyl)-6-(pyridine-2-carbonyl)-7,8-dihydro-5H-1,6-naphthyridin-2-one
• 别名: 3-(3-chlorophenyl)-6-(2-pyridinylcarbonyl)-1-(3-pyridinylmethyl)-5,6,7,8-tetrahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6018689
• LogD (pH = 7.4): 2.6727505
• Log P: 2.673754
• 摩尔折射率: 128.8178 cm^3
• 极化性: 48.328503 Å^3
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.85
• LOG S: -5.3
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 4