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

• ChemBase编号: 464120
• 分子式: C15H25N5O4S
• 平均质量: 371.4551
• 单一同位素质量: 371.16272531
• SMILES: S(=O)(=O)(N1C[C@@H]2[C@](CC1)(CCN(c1nc(ccn1)OC)C2)O)N(C)C
• Canonical SMILES: COc1ccnc(n1)N1CC[C@@]2([C@H](C1)CN(CC2)S(=O)(=O)N(C)C)O
• InChI: InChI=1S/C15H25N5O4S/c1-18(2)25(22,23)20-9-6-15(21)5-8-19(10-12(15)11-20)14-16-7-4-13(17-14)24-3/h4,7,12,21H,5-6,8-11H2,1-3H3/t12-,15-/m1/s1
• InChIKey: KXGYTTMMXLRDPE-IUODEOHRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.383514
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -0.92024714
• LogD (pH = 7.4): -0.87134707
• Log P: -0.8706838
• 摩尔折射率: 94.5353 cm^3
• 极化性: 36.72438 Å^3
• 极化表面积: 99.1 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: 6
• 质子供体: 1
• Log P: 0.05
• LOG S: -3.26
• 极化表面积: 99.1 Å^2
• 可自由旋转的化学键: 2