(4aR,8aR)-4a-hydroxy-N,N-dimethyl-7-(6-methyl-2-propylpyrimidin-4-yl)-decahydro-2,7-naphthyridine-2-sulfonamide

• ChemBase编号: 759505
• 分子式: C18H31N5O3S
• 平均质量: 397.53544
• 单一同位素质量: 397.21476088
• SMILES: S(=O)(=O)(N1C[C@@H]2[C@](CC1)(CCN(c1nc(nc(c1)C)CCC)C2)O)N(C)C
• Canonical SMILES: CCCc1nc(cc(n1)C)N1CC[C@@]2([C@H](C1)CN(CC2)S(=O)(=O)N(C)C)O
• InChI: InChI=1S/C18H31N5O3S/c1-5-6-16-19-14(2)11-17(20-16)22-9-7-18(24)8-10-23(13-15(18)12-22)27(25,26)21(3)4/h11,15,24H,5-10,12-13H2,1-4H3/t15-,18-/m1/s1
• InChIKey: XYXGOKJNTQIRLG-CRAIPNDOSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aR)-4a-hydroxy-N,N-dimethyl-7-(6-methyl-2-propylpyrimidin-4-yl)-decahydro-2,7-naphthyridine-2-sulfonamide
• IUPAC传统名: (4aR,8aR)-4a-hydroxy-N,N-dimethyl-7-(6-methyl-2-propylpyrimidin-4-yl)-hexahydro-1H-2,7-naphthyridine-2-sulfonamide
• 别名: (4aR*,8aR*)-4a-hydroxy-N,N-dimethyl-7-(6-methyl-2-propylpyrimidin-4-yl)octahydro-2,7-naphthyridine-2(1H)-sulfonamide

理论计算性质

JChem

• Acid pKa: 14.383666
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.75031316
• LogD (pH = 7.4): 0.44791853
• Log P: 0.54536
• 摩尔折射率: 106.5699 cm^3
• 极化性: 41.346233 Å^3
• 极化表面积: 89.87 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.0
• LOG S: -3.41
• 极化表面积: 89.87 Å^2
• 可自由旋转的化学键: 3