(4aR,8aR)-2-methanesulfonyl-7-({3-methylimidazo[1,5-a]pyridin-1-yl}methyl)-decahydro-2,7-naphthyridin-4a-ol

• ChemBase编号: 774155
• 分子式: C18H26N4O3S
• 平均质量: 378.48904
• 单一同位素质量: 378.17256171
• SMILES: c1(nc(n2c1cccc2)C)CN1C[C@H]2[C@](CCN(S(=O)(=O)C)C2)(CC1)O
• Canonical SMILES: Cc1nc(c2n1cccc2)CN1CC[C@@]2([C@H](C1)CN(CC2)S(=O)(=O)C)O
• InChI: InChI=1S/C18H26N4O3S/c1-14-19-16(17-5-3-4-8-22(14)17)13-20-9-6-18(23)7-10-21(26(2,24)25)12-15(18)11-20/h3-5,8,15,23H,6-7,9-13H2,1-2H3/t15-,18-/m1/s1
• InChIKey: VIZRPDKTPTUDJB-CRAIPNDOSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aR)-2-methanesulfonyl-7-({3-methylimidazo[1,5-a]pyridin-1-yl}methyl)-decahydro-2,7-naphthyridin-4a-ol
• IUPAC传统名: (4aR,8aR)-2-methanesulfonyl-7-({3-methylimidazo[1,5-a]pyridin-1-yl}methyl)-hexahydro-1H-2,7-naphthyridin-4a-ol
• 别名: (4aR*,8aR*)-2-[(3-methylimidazo[1,5-a]pyridin-1-yl)methyl]-7-(methylsulfonyl)octahydro-2,7-naphthyridin-4a(2H)-ol

理论计算性质

JChem

• Acid pKa: 14.385324
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.2615201
• LogD (pH = 7.4): -2.0928495
• Log P: -1.5779941
• 摩尔折射率: 100.8915 cm^3
• 极化性: 40.145123 Å^3
• 极化表面积: 78.15 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: 1
• Log P: -0.08
• LOG S: -2.19
• 极化表面积: 78.15 Å^2
• 可自由旋转的化学键: 2