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

• ChemBase编号: 583757
• 分子式: C24H32N2OS
• 平均质量: 396.58868
• 单一同位素质量: 396.22353465
• SMILES: n1(c2c(cc(c1=O)Cc1c(C)cccc1)CN(CC2)C(CSC)C)CC1CC1
• Canonical SMILES: CSCC(N1CCc2c(C1)cc(c(=O)n2CC1CC1)Cc1ccccc1C)C
• InChI: InChI=1S/C24H32N2OS/c1-17-6-4-5-7-20(17)12-21-13-22-15-25(18(2)16-28-3)11-10-23(22)26(24(21)27)14-19-8-9-19/h4-7,13,18-19H,8-12,14-16H2,1-3H3
• InChIKey: YKCDAJDBZVLRPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-3-[(2-methylphenyl)methyl]-6-[1-(methylsulfanyl)propan-2-yl]-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one
• IUPAC传统名: 1-(cyclopropylmethyl)-3-[(2-methylphenyl)methyl]-6-[1-(methylsulfanyl)propan-2-yl]-7,8-dihydro-5H-1,6-naphthyridin-2-one
• 别名: 1-(cyclopropylmethyl)-3-(2-methylbenzyl)-6-[1-methyl-2-(methylthio)ethyl]-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): 1.4756511
• LogD (pH = 7.4): 3.2497568
• Log P: 4.1224403
• 摩尔折射率: 122.2734 cm^3
• 极化性: 46.55422 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.45
• LOG S: -4.43
• 极化表面积: 25.24 Å^2
• 可自由旋转的化学键: 6