[(4aS,8aR)-1-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-6-(pyrazin-2-yl)-decahydro-1,6-naphthyridin-4a-yl]methanol

• ChemBase编号: 684881
• 分子式: C18H26N6O2
• 平均质量: 358.43804
• 单一同位素质量: 358.2117241
• SMILES: [C@@]12([C@H](N(Cc3nc(on3)CC)CCC2)CCN(C1)c1nccnc1)CO
• Canonical SMILES: OC[C@@]12CCCN([C@@H]2CCN(C1)c1cnccn1)Cc1noc(n1)CC
• InChI: InChI=1S/C18H26N6O2/c1-2-17-21-15(22-26-17)11-23-8-3-5-18(13-25)12-24(9-4-14(18)23)16-10-19-6-7-20-16/h6-7,10,14,25H,2-5,8-9,11-13H2,1H3/t14-,18-/m1/s1
• InChIKey: DNEXEPNQUCYWSL-RDTXWAMCSA-N

名称和登记号

名称

• IUPAC标准名: [(4aS,8aR)-1-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-6-(pyrazin-2-yl)-decahydro-1,6-naphthyridin-4a-yl]methanol
• IUPAC传统名: [(4aS,8aR)-1-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-6-(pyrazin-2-yl)-hexahydro-2H-1,6-naphthyridin-4a-yl]methanol
• 别名: [(4aS*,8aR*)-1-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-6-(2-pyrazinyl)octahydro-1,6-naphthyridin-4a(2H)-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.022836
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.32508415
• LogD (pH = 7.4): 0.93296206
• Log P: 0.9502204
• 摩尔折射率: 99.1478 cm^3
• 极化性: 37.125626 Å^3
• 极化表面积: 91.41 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: 7
• 质子供体: 1
• Log P: 0.54
• LOG S: -1.27
• 极化表面积: 91.41 Å^2
• 可自由旋转的化学键: 5