1-[(4aS,8aS)-4a-hydroxy-7-(pyridin-3-ylmethyl)-decahydro-2,7-naphthyridin-2-yl]-2-(methylsulfanyl)ethan-1-one

• ChemBase编号: 551018
• 分子式: C17H25N3O2S
• 平均质量: 335.4643
• 单一同位素质量: 335.16674806
• SMILES: [C@@H]12[C@@](CCN(C1)C(=O)CSC)(CCN(C2)Cc1cnccc1)O
• Canonical SMILES: CSCC(=O)N1CC[C@@]2([C@H](C1)CN(CC2)Cc1cccnc1)O
• InChI: InChI=1S/C17H25N3O2S/c1-23-13-16(21)20-8-5-17(22)4-7-19(11-15(17)12-20)10-14-3-2-6-18-9-14/h2-3,6,9,15,22H,4-5,7-8,10-13H2,1H3/t15-,17-/m0/s1
• InChIKey: FQJQOHKYUWDVIB-RDJZCZTQSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4aS,8aS)-4a-hydroxy-7-(pyridin-3-ylmethyl)-decahydro-2,7-naphthyridin-2-yl]-2-(methylsulfanyl)ethan-1-one
• IUPAC传统名: 1-[(4aS,8aS)-4a-hydroxy-7-(pyridin-3-ylmethyl)-hexahydro-1H-2,7-naphthyridin-2-yl]-2-(methylsulfanyl)ethanone
• 别名: (4aS*,8aS*)-2-[(methylthio)acetyl]-7-(pyridin-3-ylmethyl)octahydro-2,7-naphthyridin-4a(2H)-ol

理论计算性质

JChem

• Acid pKa: 14.3885765
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.8031523
• LogD (pH = 7.4): -1.0369668
• Log P: -0.31982714
• 摩尔折射率: 93.4166 cm^3
• 极化性: 36.48743 Å^3
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.24
• LOG S: -1.45
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 4