2-[(3R,4S)-3-[(dimethylsulfamoyl)amino]-4-(propan-2-yl)pyrrolidin-1-yl]-6-methylpyridine-3-carbonitrile

• ChemBase编号: 788425
• 分子式: C16H25N5O2S
• 平均质量: 351.467
• 单一同位素质量: 351.17289607
• SMILES: S(=O)(=O)(N[C@@H]1[C@H](CN(c2c(C#N)ccc(n2)C)C1)C(C)C)N(C)C
• Canonical SMILES: N#Cc1ccc(nc1N1C[C@@H]([C@H](C1)C(C)C)NS(=O)(=O)N(C)C)C
• InChI: InChI=1S/C16H25N5O2S/c1-11(2)14-9-21(10-15(14)19-24(22,23)20(4)5)16-13(8-17)7-6-12(3)18-16/h6-7,11,14-15,19H,9-10H2,1-5H3/t14-,15+/m1/s1
• InChIKey: DRXKNYCRUSXRRU-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3R,4S)-3-[(dimethylsulfamoyl)amino]-4-(propan-2-yl)pyrrolidin-1-yl]-6-methylpyridine-3-carbonitrile
• IUPAC传统名: 2-[(3R,4S)-3-[(dimethylsulfamoyl)amino]-4-isopropylpyrrolidin-1-yl]-6-methylpyridine-3-carbonitrile
• 别名: N'-[(3R*,4S*)-1-(3-cyano-6-methyl-2-pyridinyl)-4-isopropyl-3-pyrrolidinyl]-N,N-dimethylsulfamide

理论计算性质

JChem

• Acid pKa: 10.615914
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.1081798
• LogD (pH = 7.4): 1.1125605
• Log P: 1.1128536
• 摩尔折射率: 94.6516 cm^3
• 极化性: 36.87315 Å^3
• 极化表面积: 89.33 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: 1.3
• LOG S: -3.14
• 极化表面积: 89.33 Å^2
• 可自由旋转的化学键: 3