{[(3S,4R)-1-(2-methoxypyridine-4-carbonyl)-4-(propan-2-yl)pyrrolidin-3-yl]sulfamoyl}dimethylamine

• ChemBase编号: 316602
• 分子式: C16H26N4O4S
• 平均质量: 370.46704
• 单一同位素质量: 370.16747633
• SMILES: S(=O)(=O)(N[C@H]1[C@@H](CN(C(=O)c2cc(ncc2)OC)C1)C(C)C)N(C)C
• Canonical SMILES: COc1nccc(c1)C(=O)N1C[C@H]([C@@H](C1)NS(=O)(=O)N(C)C)C(C)C
• InChI: InChI=1S/C16H26N4O4S/c1-11(2)13-9-20(10-14(13)18-25(22,23)19(3)4)16(21)12-6-7-17-15(8-12)24-5/h6-8,11,13-14,18H,9-10H2,1-5H3/t13-,14+/m0/s1
• InChIKey: UUPQWAXMYIGWRV-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: {[(3S,4R)-1-(2-methoxypyridine-4-carbonyl)-4-(propan-2-yl)pyrrolidin-3-yl]sulfamoyl}dimethylamine
• IUPAC传统名: {[(3S,4R)-4-isopropyl-1-(2-methoxypyridine-4-carbonyl)pyrrolidin-3-yl]sulfamoyl}dimethylamine
• 别名: N'-[(3S*,4R*)-4-isopropyl-1-(2-methoxyisonicotinoyl)pyrrolidin-3-yl]-N,N-dimethylsulfamide

理论计算性质

JChem

• Acid pKa: 10.648486
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.15763514
• LogD (pH = 7.4): 0.1574472
• Log P: 0.1576646
• 摩尔折射率: 95.2449 cm^3
• 极化性: 37.53739 Å^3
• 极化表面积: 91.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.51
• LOG S: -2.34
• 极化表面积: 91.84 Å^2
• 可自由旋转的化学键: 4