(4aS,8aS)-N-ethyl-4a-hydroxy-N-methyl-7-(pyrazin-2-yl)-decahydro-2,7-naphthyridine-2-sulfonamide

• ChemBase编号: 488998
• 分子式: C15H25N5O3S
• 平均质量: 355.4557
• 单一同位素质量: 355.16781069
• SMILES: S(=O)(=O)(N1C[C@H]2[C@@](CC1)(CCN(C2)c1nccnc1)O)N(CC)C
• Canonical SMILES: CCN(S(=O)(=O)N1CC[C@@]2([C@H](C1)CN(CC2)c1cnccn1)O)C
• InChI: InChI=1S/C15H25N5O3S/c1-3-18(2)24(22,23)20-9-5-15(21)4-8-19(11-13(15)12-20)14-10-16-6-7-17-14/h6-7,10,13,21H,3-5,8-9,11-12H2,1-2H3/t13-,15-/m0/s1
• InChIKey: QCOFDWBXURUMDO-ZFWWWQNUSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aS)-N-ethyl-4a-hydroxy-N-methyl-7-(pyrazin-2-yl)-decahydro-2,7-naphthyridine-2-sulfonamide
• IUPAC传统名: (4aS,8aS)-N-ethyl-4a-hydroxy-N-methyl-7-(pyrazin-2-yl)-hexahydro-1H-2,7-naphthyridine-2-sulfonamide
• 别名: (4aS*,8aS*)-N-ethyl-4a-hydroxy-N-methyl-7-pyrazin-2-yloctahydro-2,7-naphthyridine-2(1H)-sulfonamide

理论计算性质

JChem

• Acid pKa: 14.383663
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.5469384
• LogD (pH = 7.4): -1.5468266
• Log P: -1.546825
• 摩尔折射率: 91.8966 cm^3
• 极化性: 35.999886 Å^3
• 极化表面积: 89.87 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: 5
• 质子供体: 1
• Log P: -1.02
• LOG S: -2.23
• 极化表面积: 89.87 Å^2
• 可自由旋转的化学键: 2