N-[(3R,4S)-1-(6-methylpyridazin-3-yl)-4-(propan-2-yl)pyrrolidin-3-yl]methanesulfonamide

• ChemBase编号: 854893
• 分子式: C13H22N4O2S
• 平均质量: 298.40438
• 单一同位素质量: 298.14634696
• SMILES: S(=O)(=O)(N[C@@H]1[C@H](CN(c2nnc(cc2)C)C1)C(C)C)C
• Canonical SMILES: Cc1ccc(nn1)N1C[C@@H]([C@H](C1)NS(=O)(=O)C)C(C)C
• InChI: InChI=1S/C13H22N4O2S/c1-9(2)11-7-17(8-12(11)16-20(4,18)19)13-6-5-10(3)14-15-13/h5-6,9,11-12,16H,7-8H2,1-4H3/t11-,12+/m1/s1
• InChIKey: AXFGIWKEVLLBCE-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-(6-methylpyridazin-3-yl)-4-(propan-2-yl)pyrrolidin-3-yl]methanesulfonamide
• IUPAC传统名: N-[(3R,4S)-4-isopropyl-1-(6-methylpyridazin-3-yl)pyrrolidin-3-yl]methanesulfonamide
• 别名: N-[(3R*,4S*)-4-isopropyl-1-(6-methyl-3-pyridazinyl)-3-pyrrolidinyl]methanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.3648815
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.25310367
• LogD (pH = 7.4): 0.28484708
• Log P: 0.2856898
• 摩尔折射率: 80.2252 cm^3
• 极化性: 30.79853 Å^3
• 极化表面积: 75.19 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: 4
• 质子供体: 1
• Log P: 0.42
• LOG S: -1.74
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 3