(4aR,8aR)-7-[(5-ethylpyridin-2-yl)methyl]-4a-hydroxy-N,N-dimethyl-decahydro-2,7-naphthyridine-2-sulfonamide

• ChemBase编号: 327538
• 分子式: C18H30N4O3S
• 平均质量: 382.5208
• 单一同位素质量: 382.20386184
• SMILES: S(=O)(=O)(N1C[C@@H]2[C@](CC1)(CCN(C2)Cc1ncc(cc1)CC)O)N(C)C
• Canonical SMILES: CCc1ccc(nc1)CN1CC[C@@]2([C@H](C1)CN(CC2)S(=O)(=O)N(C)C)O
• InChI: InChI=1S/C18H30N4O3S/c1-4-15-5-6-17(19-11-15)14-21-9-7-18(23)8-10-22(13-16(18)12-21)26(24,25)20(2)3/h5-6,11,16,23H,4,7-10,12-14H2,1-3H3/t16-,18-/m1/s1
• InChIKey: WZFBLHAFALOLSL-SJLPKXTDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.385189
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.6108049
• LogD (pH = 7.4): -0.48312858
• Log P: -0.4076033
• 摩尔折射率: 102.2255 cm^3
• 极化性: 40.83132 Å^3
• 极化表面积: 76.98 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: -0.98
• LOG S: -0.15
• 极化表面积: 76.98 Å^2
• 可自由旋转的化学键: 3