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

• ChemBase编号: 627687
• 分子式: C19H28N6O
• 平均质量: 356.46522
• 单一同位素质量: 356.23245955
• SMILES: [C@@]12([C@H](N(Cc3cn(nc3)CC)CCC2)CCN(C1)c1nccnc1)CO
• Canonical SMILES: OC[C@@]12CCCN([C@@H]2CCN(C1)c1cnccn1)Cc1cnn(c1)CC
• InChI: InChI=1S/C19H28N6O/c1-2-25-13-16(10-22-25)12-23-8-3-5-19(15-26)14-24(9-4-17(19)23)18-11-20-6-7-21-18/h6-7,10-11,13,17,26H,2-5,8-9,12,14-15H2,1H3/t17-,19-/m1/s1
• InChIKey: RPMIWXNRPGADCQ-IEBWSBKVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.022838
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.9937521
• LogD (pH = 7.4): -0.2339623
• Log P: 0.43828937
• 摩尔折射率: 113.6054 cm^3
• 极化性: 38.78512 Å^3
• 极化表面积: 70.31 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: 5
• 质子供体: 1
• Log P: 0.22
• LOG S: -2.29
• 极化表面积: 70.31 Å^2
• 可自由旋转的化学键: 5