1-[(4aR,8aR)-4a-hydroxy-7-{[1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}-decahydro-2,7-naphthyridin-2-yl]-2-methoxyethan-1-one

• ChemBase编号: 768657
• 分子式: C18H28N4O3
• 平均质量: 348.43992
• 单一同位素质量: 348.21614078
• SMILES: [C@H]12[C@](CCN(C1)C(=O)COC)(CCN(C2)Cc1cn(nc1)CC=C)O
• Canonical SMILES: COCC(=O)N1CC[C@]2([C@@H](C1)CN(CC2)Cc1cnn(c1)CC=C)O
• InChI: InChI=1S/C18H28N4O3/c1-3-6-22-11-15(9-19-22)10-20-7-4-18(24)5-8-21(13-16(18)12-20)17(23)14-25-2/h3,9,11,16,24H,1,4-8,10,12-14H2,2H3/t16-,18-/m1/s1
• InChIKey: ZAZZKQNHBTWADZ-SJLPKXTDSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4aR,8aR)-4a-hydroxy-7-{[1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}-decahydro-2,7-naphthyridin-2-yl]-2-methoxyethan-1-one
• IUPAC传统名: 1-[(4aR,8aR)-4a-hydroxy-7-{[1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}-hexahydro-1H-2,7-naphthyridin-2-yl]-2-methoxyethanone
• 别名: (4aR*,8aR*)-2-[(1-allyl-1H-pyrazol-4-yl)methyl]-7-(methoxyacetyl)octahydro-2,7-naphthyridin-4a(2H)-ol

理论计算性质

JChem

• Acid pKa: 14.388573
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.072259
• LogD (pH = 7.4): -1.3275648
• Log P: -0.730741
• 摩尔折射率: 107.6128 cm^3
• 极化性: 37.12208 Å^3
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.77
• LOG S: -2.39
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 6