1-[(4aR,8aR)-4a-hydroxy-7-methanesulfonyl-decahydro-2,7-naphthyridin-2-yl]-2-(5-amino-3-methyl-1H-pyrazol-1-yl)ethan-1-one

• ChemBase编号: 464792
• 分子式: C15H25N5O4S
• 平均质量: 371.4551
• 单一同位素质量: 371.16272531
• SMILES: S(=O)(=O)(N1C[C@@H]2[C@](CC1)(CCN(C(=O)Cn1c(cc(n1)C)N)C2)O)C
• Canonical SMILES: O=C(N1CC[C@@]2([C@H](C1)CN(CC2)S(=O)(=O)C)O)Cn1nc(cc1N)C
• InChI: InChI=1S/C15H25N5O4S/c1-11-7-13(16)20(17-11)10-14(21)18-5-3-15(22)4-6-19(25(2,23)24)9-12(15)8-18/h7,12,22H,3-6,8-10,16H2,1-2H3/t12-,15-/m1/s1
• InChIKey: TVIHZRHGGLNRJX-IUODEOHRSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4aR,8aR)-4a-hydroxy-7-methanesulfonyl-decahydro-2,7-naphthyridin-2-yl]-2-(5-amino-3-methyl-1H-pyrazol-1-yl)ethan-1-one
• IUPAC传统名: 1-[(4aR,8aR)-4a-hydroxy-7-methanesulfonyl-hexahydro-1H-2,7-naphthyridin-2-yl]-2-(5-amino-3-methylpyrazol-1-yl)ethanone
• 别名: (4aR*,8aR*)-2-[(5-amino-3-methyl-1H-pyrazol-1-yl)acetyl]-7-(methylsulfonyl)octahydro-2,7-naphthyridin-4a(2H)-ol

理论计算性质

JChem

• Acid pKa: 14.383671
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.2469459
• LogD (pH = 7.4): -3.2243946
• Log P: -3.2240992
• 摩尔折射率: 103.3004 cm^3
• 极化性: 36.11722 Å^3
• 极化表面积: 121.76 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.98
• LOG S: -2.38
• 极化表面积: 121.76 Å^2
• 可自由旋转的化学键: 2