{[(3S,4R)-1-(1-benzofuran-2-ylmethyl)-4-(propan-2-yl)pyrrolidin-3-yl]sulfamoyl}dimethylamine

• ChemBase编号: 845633
• 分子式: C18H27N3O3S
• 平均质量: 365.49028
• 单一同位素质量: 365.17731274
• SMILES: S(=O)(=O)(N[C@H]1[C@@H](CN(C1)Cc1oc2c(c1)cccc2)C(C)C)N(C)C
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1NS(=O)(=O)N(C)C)Cc1cc2c(o1)cccc2)C
• InChI: InChI=1S/C18H27N3O3S/c1-13(2)16-11-21(12-17(16)19-25(22,23)20(3)4)10-15-9-14-7-5-6-8-18(14)24-15/h5-9,13,16-17,19H,10-12H2,1-4H3/t16-,17+/m0/s1
• InChIKey: MRWDZURBQOPUGA-DLBZAZTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.713227
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.014226
• LogD (pH = 7.4): 0.7580522
• Log P: 1.6610796
• 摩尔折射率: 99.0146 cm^3
• 极化性: 40.74907 Å^3
• 极化表面积: 65.79 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: 2.35
• LOG S: -2.86
• 极化表面积: 65.79 Å^2
• 可自由旋转的化学键: 4