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

• ChemBase编号: 347942
• 分子式: C18H31N3O2S
• 平均质量: 353.52264
• 单一同位素质量: 353.21369825
• SMILES: S(=O)(=O)(N[C@H]1[C@@H](CN(C1)Cc1c(CC)cccc1)C(C)C)N(C)C
• Canonical SMILES: CCc1ccccc1CN1C[C@H]([C@@H](C1)NS(=O)(=O)N(C)C)C(C)C
• InChI: InChI=1S/C18H31N3O2S/c1-6-15-9-7-8-10-16(15)11-21-12-17(14(2)3)18(13-21)19-24(22,23)20(4)5/h7-10,14,17-19H,6,11-13H2,1-5H3/t17-,18+/m0/s1
• InChIKey: PRBHJUKVTRYMHL-ZWKOTPCHSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 1
• Log P: 2.89
• LOG S: -3.24
• 极化表面积: 52.65 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 10.725036
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.377911
• LogD (pH = 7.4): 1.362032
• Log P: 2.5399451
• 摩尔折射率: 99.9382 cm^3
• 极化性: 39.97916 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5