3-(3-chlorophenyl)-1-(cyclopropylmethyl)-6-(quinoxalin-5-ylmethyl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one

• ChemBase编号: 369388
• 分子式: C27H25ClN4O
• 平均质量: 456.9666
• 单一同位素质量: 456.17168912
• SMILES: n1(c(=O)c(cc2c1CCN(C2)Cc1c2nccnc2ccc1)c1cc(Cl)ccc1)CC1CC1
• Canonical SMILES: Clc1cccc(c1)c1cc2CN(CCc2n(c1=O)CC1CC1)Cc1cccc2c1nccn2
• InChI: InChI=1S/C27H25ClN4O/c28-22-5-1-3-19(13-22)23-14-21-17-31(12-9-25(21)32(27(23)33)15-18-7-8-18)16-20-4-2-6-24-26(20)30-11-10-29-24/h1-6,10-11,13-14,18H,7-9,12,15-17H2
• InChIKey: KXSYDZCLFDVIEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-chlorophenyl)-1-(cyclopropylmethyl)-6-(quinoxalin-5-ylmethyl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one
• IUPAC传统名: 3-(3-chlorophenyl)-1-(cyclopropylmethyl)-6-(quinoxalin-5-ylmethyl)-7,8-dihydro-5H-1,6-naphthyridin-2-one
• 别名: 3-(3-chlorophenyl)-1-(cyclopropylmethyl)-6-(5-quinoxalinylmethyl)-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): 1.6022682
• LogD (pH = 7.4): 3.2968166
• Log P: 3.7485895
• 摩尔折射率: 131.8963 cm^3
• 极化性: 51.5993 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.75
• LOG S: -5.3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5