N-[(1R,3R)-3-aminocyclopentyl]-2-hydroxy-4-methylquinoline-6-sulfonamide

• ChemBase编号: 790160
• 分子式: C15H19N3O3S
• 平均质量: 321.39466
• 单一同位素质量: 321.11471248
• SMILES: S(=O)(=O)(c1cc2c(nc(cc2C)O)cc1)N[C@H]1C[C@H](N)CC1
• Canonical SMILES: N[C@@H]1CC[C@H](C1)NS(=O)(=O)c1ccc2c(c1)c(C)cc(n2)O
• InChI: InChI=1S/C15H19N3O3S/c1-9-6-15(19)17-14-5-4-12(8-13(9)14)22(20,21)18-11-3-2-10(16)7-11/h4-6,8,10-11,18H,2-3,7,16H2,1H3,(H,17,19)/t10-,11-/m1/s1
• InChIKey: RVVWKVWEKBSGFN-GHMZBOCLSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1R,3R)-3-aminocyclopentyl]-2-hydroxy-4-methylquinoline-6-sulfonamide
• IUPAC传统名: N-[(1R,3R)-3-aminocyclopentyl]-2-hydroxy-4-methylquinoline-6-sulfonamide
• 别名: N-[(1R*,3R*)-3-aminocyclopentyl]-2-hydroxy-4-methylquinoline-6-sulfonamide

理论计算性质

JChem

• Acid pKa: 10.338229
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.4638202
• LogD (pH = 7.4): -0.8757096
• Log P: 1.0615926
• 摩尔折射率: 84.0661 cm^3
• 极化性: 34.588215 Å^3
• 极化表面积: 105.31 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: 3
• Log P: 1.27
• LOG S: -1.62
• 极化表面积: 105.31 Å^2
• 可自由旋转的化学键: 2