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

• ChemBase编号: 490284
• 分子式: C17H30N4O2S
• 平均质量: 354.5107
• 单一同位素质量: 354.20894722
• SMILES: S(=O)(=O)(N[C@H]1[C@@H](CN(C1)CCCc1cnccc1)C(C)C)N(C)C
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1NS(=O)(=O)N(C)C)CCCc1cccnc1)C
• InChI: InChI=1S/C17H30N4O2S/c1-14(2)16-12-21(10-6-8-15-7-5-9-18-11-15)13-17(16)19-24(22,23)20(3)4/h5,7,9,11,14,16-17,19H,6,8,10,12-13H2,1-4H3/t16-,17+/m0/s1
• InChIKey: SCGWSURMFPFVTP-DLBZAZTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.729187
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.9936594
• LogD (pH = 7.4): -0.107306555
• Log P: 1.0975126
• 摩尔折射率: 97.4951 cm^3
• 极化性: 39.086113 Å^3
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.42
• LOG S: -0.69
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 6