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

• ChemBase编号: 698011
• 分子式: C15H26N6O3S
• 平均质量: 370.47034
• 单一同位素质量: 370.17870972
• SMILES: S(=O)(=O)(N1C[C@@H]2[C@](CC1)(CCN(c1nc(nc(c1)C)N)C2)O)N(C)C
• Canonical SMILES: Cc1cc(nc(n1)N)N1CC[C@@]2([C@H](C1)CN(CC2)S(=O)(=O)N(C)C)O
• InChI: InChI=1S/C15H26N6O3S/c1-11-8-13(18-14(16)17-11)20-6-4-15(22)5-7-21(10-12(15)9-20)25(23,24)19(2)3/h8,12,22H,4-7,9-10H2,1-3H3,(H2,16,17,18)/t12-,15-/m1/s1
• InChIKey: ACMBNIBNGJYMMV-IUODEOHRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.3826685
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -3.2523289
• LogD (pH = 7.4): -2.115242
• Log P: -1.4105684
• 摩尔折射率: 97.364 cm^3
• 极化性: 37.084187 Å^3
• 极化表面积: 115.89 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.23
• LOG S: -2.16
• 极化表面积: 115.89 Å^2
• 可自由旋转的化学键: 1