(4aR,8aS)-6-{[4-(methylsulfanyl)phenyl]methyl}-1-[(3,4,5-trimethoxyphenyl)methyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 350770
• 分子式: C26H34N2O4S
• 平均质量: 470.62416
• 单一同位素质量: 470.22392858
• SMILES: N1([C@@H]2[C@@H](CN(CC2)Cc2ccc(SC)cc2)CCC1=O)Cc1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: CSc1ccc(cc1)CN1CC[C@H]2[C@@H](C1)CCC(=O)N2Cc1cc(OC)c(c(c1)OC)OC
• InChI: InChI=1S/C26H34N2O4S/c1-30-23-13-19(14-24(31-2)26(23)32-3)16-28-22-11-12-27(17-20(22)7-10-25(28)29)15-18-5-8-21(33-4)9-6-18/h5-6,8-9,13-14,20,22H,7,10-12,15-17H2,1-4H3/t20-,22+/m1/s1
• InChIKey: PFVMQQDQIVQMDG-IRLDBZIGSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aS)-6-{[4-(methylsulfanyl)phenyl]methyl}-1-[(3,4,5-trimethoxyphenyl)methyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aR,8aS)-6-{[4-(methylsulfanyl)phenyl]methyl}-1-[(3,4,5-trimethoxyphenyl)methyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aR*,8aS*)-6-[4-(methylthio)benzyl]-1-(3,4,5-trimethoxybenzyl)octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.39330694
• LogD (pH = 7.4): 2.1324441
• Log P: 3.3195844
• 摩尔折射率: 133.7242 cm^3
• 极化性: 52.04835 Å^3
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.19
• LOG S: -3.04
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 4