(4aR,8aR)-2-{imidazo[1,2-a]pyrimidine-2-carbonyl}-7-methanesulfonyl-decahydro-2,7-naphthyridin-4a-ol

• ChemBase编号: 695325
• 分子式: C16H21N5O4S
• 平均质量: 379.43404
• 单一同位素质量: 379.13142518
• SMILES: c1(nc2n(c1)cccn2)C(=O)N1C[C@H]2[C@@](CC1)(CCN(S(=O)(=O)C)C2)O
• Canonical SMILES: O=C(c1cn2c(n1)nccc2)N1CC[C@@]2([C@H](C1)CN(CC2)S(=O)(=O)C)O
• InChI: InChI=1S/C16H21N5O4S/c1-26(24,25)21-8-4-16(23)3-7-19(9-12(16)10-21)14(22)13-11-20-6-2-5-17-15(20)18-13/h2,5-6,11-12,23H,3-4,7-10H2,1H3/t12-,16-/m1/s1
• InChIKey: XTOYTTKCPNHJDJ-MLGOLLRUSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aR)-2-{imidazo[1,2-a]pyrimidine-2-carbonyl}-7-methanesulfonyl-decahydro-2,7-naphthyridin-4a-ol
• IUPAC传统名: (4aR,8aR)-2-{imidazo[1,2-a]pyrimidine-2-carbonyl}-7-methanesulfonyl-hexahydro-1H-2,7-naphthyridin-4a-ol
• 别名: (4aR*,8aR*)-2-(imidazo[1,2-a]pyrimidin-2-ylcarbonyl)-7-(methylsulfonyl)octahydro-2,7-naphthyridin-4a(2H)-ol

理论计算性质

JChem

• 极化性: 36.446293 Å^3
• 极化表面积: 108.11 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true
• Acid pKa: 14.383638
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.6442075
• LogD (pH = 7.4): -2.6441956
• Log P: -2.6441956
• 摩尔折射率: 95.383 cm^3

Provided by Chembridge

• 极化表面积: 108.11 Å^2
• 可自由旋转的化学键: 1
• 质子受体: 6
• 质子供体: 1
• Log P: -1.54
• LOG S: -1.96