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

• ChemBase编号: 529632
• 分子式: C17H29N3O3S
• 平均质量: 355.49546
• 单一同位素质量: 355.1929628
• SMILES: S(=O)(=O)(N[C@H]1[C@@H](CN(C1)CCOc1ccccc1)C(C)C)N(C)C
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1NS(=O)(=O)N(C)C)CCOc1ccccc1)C
• InChI: InChI=1S/C17H29N3O3S/c1-14(2)16-12-20(10-11-23-15-8-6-5-7-9-15)13-17(16)18-24(21,22)19(3)4/h5-9,14,16-18H,10-13H2,1-4H3/t16-,17+/m0/s1
• InChIKey: RWYYAJJDWDYIAQ-DLBZAZTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.71202
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0065479
• LogD (pH = 7.4): 0.760502
• Log P: 1.5015316
• 摩尔折射率: 96.2356 cm^3
• 极化性: 38.898907 Å^3
• 极化表面积: 61.88 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: 2.23
• LOG S: -2.69
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6