(4aR,8aR)-7-(5-ethyl-2-methylpyrimidin-4-yl)-4a-hydroxy-N,N-dimethyl-decahydro-2,7-naphthyridine-2-sulfonamide

• ChemBase编号: 696862
• 分子式: C17H29N5O3S
• 平均质量: 383.50886
• 单一同位素质量: 383.19911081
• SMILES: S(=O)(=O)(N1C[C@@H]2[C@](CC1)(CCN(c1nc(ncc1CC)C)C2)O)N(C)C
• Canonical SMILES: CCc1cnc(nc1N1CC[C@@]2([C@H](C1)CN(CC2)S(=O)(=O)N(C)C)O)C
• InChI: InChI=1S/C17H29N5O3S/c1-5-14-10-18-13(2)19-16(14)21-8-6-17(23)7-9-22(12-15(17)11-21)26(24,25)20(3)4/h10,15,23H,5-9,11-12H2,1-4H3/t15-,17-/m1/s1
• InChIKey: ONQBOAXCIMVMLM-NVXWUHKLSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aR)-7-(5-ethyl-2-methylpyrimidin-4-yl)-4a-hydroxy-N,N-dimethyl-decahydro-2,7-naphthyridine-2-sulfonamide
• IUPAC传统名: (4aR,8aR)-7-(5-ethyl-2-methylpyrimidin-4-yl)-4a-hydroxy-N,N-dimethyl-hexahydro-1H-2,7-naphthyridine-2-sulfonamide
• 别名: (4aR*,8aR*)-7-(5-ethyl-2-methylpyrimidin-4-yl)-4a-hydroxy-N,N-dimethyloctahydro-2,7-naphthyridine-2(1H)-sulfonamide

理论计算性质

JChem

• Acid pKa: 14.383665
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.4649652
• LogD (pH = 7.4): 0.17563061
• Log P: 0.19546919
• 摩尔折射率: 102.3927 cm^3
• 极化性: 39.514454 Å^3
• 极化表面积: 89.87 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: -0.53
• LOG S: -2.85
• 极化表面积: 89.87 Å^2
• 可自由旋转的化学键: 2