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

• ChemBase编号: 545953
• 分子式: C16H27N5O3S
• 平均质量: 369.48228
• 单一同位素质量: 369.18346075
• SMILES: S(=O)(=O)(N1C[C@@H]2[C@](CC1)(CCN(c1nc(cc(n1)C)C)C2)O)N(C)C
• Canonical SMILES: Cc1cc(C)nc(n1)N1CC[C@@]2([C@H](C1)CN(CC2)S(=O)(=O)N(C)C)O
• InChI: InChI=1S/C16H27N5O3S/c1-12-9-13(2)18-15(17-12)20-7-5-16(22)6-8-21(11-14(16)10-20)25(23,24)19(3)4/h9,14,22H,5-8,10-11H2,1-4H3/t14-,16-/m1/s1
• InChIKey: CBVHRSPBDCGBGY-GDBMZVCRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.383514
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.1611142
• LogD (pH = 7.4): -1.0464127
• Log P: -1.0447297
• 摩尔折射率: 96.9416 cm^3
• 极化性: 37.684437 Å^3
• 极化表面积: 89.87 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: 1
• Log P: 0.15
• LOG S: -3.33
• 极化表面积: 89.87 Å^2
• 可自由旋转的化学键: 1