dimethyl({[(3S,4R)-4-(propan-2-yl)-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]sulfamoyl})amine

• ChemBase编号: 423205
• 分子式: C15H26N4O2S
• 平均质量: 326.45754
• 单一同位素质量: 326.17764709
• SMILES: S(=O)(=O)(N[C@H]1[C@@H](CN(C1)Cc1ncccc1)C(C)C)N(C)C
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1NS(=O)(=O)N(C)C)Cc1ccccn1)C
• InChI: InChI=1S/C15H26N4O2S/c1-12(2)14-10-19(9-13-7-5-6-8-16-13)11-15(14)17-22(20,21)18(3)4/h5-8,12,14-15,17H,9-11H2,1-4H3/t14-,15+/m0/s1
• InChIKey: INWNBALKTUVLOY-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl({[(3S,4R)-4-(propan-2-yl)-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]sulfamoyl})amine
• IUPAC传统名: {[(3S,4R)-4-isopropyl-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]sulfamoyl}dimethylamine
• 别名: N'-[(3S*,4R*)-4-isopropyl-1-(2-pyridinylmethyl)-3-pyrrolidinyl]-N,N-dimethylsulfamide

理论计算性质

JChem

• Acid pKa: 10.7026205
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.9587879
• LogD (pH = 7.4): 0.32808363
• Log P: 0.44575456
• 摩尔折射率: 87.6169 cm^3
• 极化性: 35.480167 Å^3
• 极化表面积: 65.54 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: 0.4
• LOG S: 0.39
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 4