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

• ChemBase编号: 608108
• 分子式: C24H30N2OS
• 平均质量: 394.5728
• 单一同位素质量: 394.20788459
• SMILES: n1(c2c(cc(c1=O)Cc1c(C)cccc1)CN(CC2)C1CCSC1)CC1CC1
• Canonical SMILES: Cc1ccccc1Cc1cc2CN(CCc2n(c1=O)CC1CC1)C1CSCC1
• InChI: InChI=1S/C24H30N2OS/c1-17-4-2-3-5-19(17)12-20-13-21-15-25(22-9-11-28-16-22)10-8-23(21)26(24(20)27)14-18-6-7-18/h2-5,13,18,22H,6-12,14-16H2,1H3
• InChIKey: MJUNXPRBVIQGBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-3-[(2-methylphenyl)methyl]-6-(thiolan-3-yl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one
• IUPAC传统名: 1-(cyclopropylmethyl)-3-[(2-methylphenyl)methyl]-6-(thiolan-3-yl)-7,8-dihydro-5H-1,6-naphthyridin-2-one
• 别名: 1-(cyclopropylmethyl)-3-(2-methylbenzyl)-6-(tetrahydro-3-thienyl)-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): 0.96929634
• LogD (pH = 7.4): 2.7422931
• Log P: 3.550289
• 摩尔折射率: 120.4704 cm^3
• 极化性: 45.819298 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: 3.96
• LOG S: -4.6
• 极化表面积: 25.24 Å^2
• 可自由旋转的化学键: 5