(4aS,8aR)-6-[benzyl(methyl)sulfamoyl]-decahydro-1,6-naphthyridine-4a-carboxylic acid

• ChemBase编号: 658634
• 分子式: C17H25N3O4S
• 平均质量: 367.4631
• 单一同位素质量: 367.1565773
• SMILES: S(=O)(=O)(N1C[C@]2(C(=O)O)[C@@H](CC1)NCCC2)N(Cc1ccccc1)C
• Canonical SMILES: OC(=O)[C@@]12CCCN[C@@H]2CCN(C1)S(=O)(=O)N(Cc1ccccc1)C
• InChI: InChI=1S/C17H25N3O4S/c1-19(12-14-6-3-2-4-7-14)25(23,24)20-11-8-15-17(13-20,16(21)22)9-5-10-18-15/h2-4,6-7,15,18H,5,8-13H2,1H3,(H,21,22)/t15-,17+/m1/s1
• InChIKey: UEQDGHUFPIELBA-WBVHZDCISA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-[benzyl(methyl)sulfamoyl]-decahydro-1,6-naphthyridine-4a-carboxylic acid
• IUPAC传统名: (4aS,8aR)-6-[benzyl(methyl)sulfamoyl]-octahydro-1,6-naphthyridine-4a-carboxylic acid
• 别名: (4aS*,8aR*)-6-{[benzyl(methyl)amino]sulfonyl}octahydro-1,6-naphthyridine-4a(2H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1323104
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.06697
• LogD (pH = 7.4): -2.0659418
• Log P: -2.0656695
• 摩尔折射率: 94.5433 cm^3
• 极化性: 38.03573 Å^3
• 极化表面积: 89.95 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: 2
• Log P: 0.69
• LOG S: -4.54
• 极化表面积: 89.95 Å^2
• 可自由旋转的化学键: 3