1-[(3S,4R)-3-[(dimethylsulfamoyl)amino]-4-(propan-2-yl)pyrrolidin-1-yl]-2-(pyridin-2-yl)ethan-1-one

• ChemBase编号: 715698
• 分子式: C16H26N4O3S
• 平均质量: 354.46764
• 单一同位素质量: 354.17256171
• SMILES: S(=O)(=O)(N[C@H]1[C@@H](CN(C(=O)Cc2ncccc2)C1)C(C)C)N(C)C
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1NS(=O)(=O)N(C)C)C(=O)Cc1ccccn1)C
• InChI: InChI=1S/C16H26N4O3S/c1-12(2)14-10-20(11-15(14)18-24(22,23)19(3)4)16(21)9-13-7-5-6-8-17-13/h5-8,12,14-15,18H,9-11H2,1-4H3/t14-,15+/m0/s1
• InChIKey: UNXFLPFEAHJBSP-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S,4R)-3-[(dimethylsulfamoyl)amino]-4-(propan-2-yl)pyrrolidin-1-yl]-2-(pyridin-2-yl)ethan-1-one
• IUPAC传统名: 1-[(3S,4R)-3-[(dimethylsulfamoyl)amino]-4-isopropylpyrrolidin-1-yl]-2-(pyridin-2-yl)ethanone
• 别名: N'-[(3S*,4R*)-4-isopropyl-1-(pyridin-2-ylacetyl)pyrrolidin-3-yl]-N,N-dimethylsulfamide

理论计算性质

JChem

• Acid pKa: 10.651186
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.059654467
• LogD (pH = 7.4): 0.08632377
• Log P: 0.08689404
• 摩尔折射率: 92.1476 cm^3
• 极化性: 37.03167 Å^3
• 极化表面积: 82.61 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: 4
• 质子供体: 1
• Log P: 0.03
• LOG S: -1.82
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 4