1-(cyclopropylmethyl)-3-[(2-methylphenyl)methyl]-6-(thian-4-yl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one

• ChemBase编号: 766292
• 分子式: C25H32N2OS
• 平均质量: 408.59938
• 单一同位素质量: 408.22353465
• SMILES: n1(c2c(cc(c1=O)Cc1c(C)cccc1)CN(CC2)C1CCSCC1)CC1CC1
• Canonical SMILES: Cc1ccccc1Cc1cc2CN(CCc2n(c1=O)CC1CC1)C1CCSCC1
• InChI: InChI=1S/C25H32N2OS/c1-18-4-2-3-5-20(18)14-21-15-22-17-26(23-9-12-29-13-10-23)11-8-24(22)27(25(21)28)16-19-6-7-19/h2-5,15,19,23H,6-14,16-17H2,1H3
• InChIKey: UYGPREMPLRPOSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-3-[(2-methylphenyl)methyl]-6-(thian-4-yl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one
• IUPAC传统名: 1-(cyclopropylmethyl)-3-[(2-methylphenyl)methyl]-6-(thian-4-yl)-7,8-dihydro-5H-1,6-naphthyridin-2-one
• 别名: 1-(cyclopropylmethyl)-3-(2-methylbenzyl)-6-(tetrahydro-2H-thiopyran-4-yl)-5,6,7,8-tetrahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.76641494
• LogD (pH = 7.4): 2.481983
• Log P: 3.7661562
• 摩尔折射率: 125.1818 cm^3
• 极化性: 47.66395 Å^3
• 极化表面积: 23.55 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: 2
• 质子供体: 0
• Log P: 4.11
• LOG S: -4.73
• 极化表面积: 25.24 Å^2
• 可自由旋转的化学键: 5