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

• ChemBase编号: 584807
• 分子式: C14H24N4O2S
• 平均质量: 312.43096
• 单一同位素质量: 312.16199703
• SMILES: S(=O)(=O)(N[C@@H]1[C@H](CN(C1)c1ccncc1)C(C)C)N(C)C
• Canonical SMILES: CC([C@H]1CN(C[C@@H]1NS(=O)(=O)N(C)C)c1ccncc1)C
• InChI: InChI=1S/C14H24N4O2S/c1-11(2)13-9-18(12-5-7-15-8-6-12)10-14(13)16-21(19,20)17(3)4/h5-8,11,13-14,16H,9-10H2,1-4H3/t13-,14+/m1/s1
• InChIKey: KVSQVKUVKZSFQB-KGLIPLIRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.660646
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.45203528
• LogD (pH = 7.4): -0.30545765
• Log P: 0.43576828
• 摩尔折射率: 84.025 cm^3
• 极化性: 33.259937 Å^3
• 极化表面积: 65.54 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: 3
• 质子供体: 1
• Log P: 0.8
• LOG S: -2.16
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 3