{[(3S,4R)-1-[(4-methoxy-2,5-dimethylphenyl)methyl]-4-(propan-2-yl)pyrrolidin-3-yl]sulfamoyl}dimethylamine

• ChemBase编号: 750054
• 分子式: C19H33N3O3S
• 平均质量: 383.54862
• 单一同位素质量: 383.22426293
• SMILES: S(=O)(=O)(N[C@H]1[C@@H](CN(C1)Cc1cc(c(cc1C)OC)C)C(C)C)N(C)C
• Canonical SMILES: COc1cc(C)c(cc1C)CN1C[C@H]([C@@H](C1)NS(=O)(=O)N(C)C)C(C)C
• InChI: InChI=1S/C19H33N3O3S/c1-13(2)17-11-22(12-18(17)20-26(23,24)21(5)6)10-16-8-15(4)19(25-7)9-14(16)3/h8-9,13,17-18,20H,10-12H2,1-7H3/t17-,18+/m0/s1
• InChIKey: UEHKJEPDDZSKCY-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: {[(3S,4R)-1-[(4-methoxy-2,5-dimethylphenyl)methyl]-4-(propan-2-yl)pyrrolidin-3-yl]sulfamoyl}dimethylamine
• IUPAC传统名: {[(3S,4R)-4-isopropyl-1-[(4-methoxy-2,5-dimethylphenyl)methyl]pyrrolidin-3-yl]sulfamoyl}dimethylamine
• 别名: N'-[(3S*,4R*)-4-isopropyl-1-(4-methoxy-2,5-dimethylbenzyl)-3-pyrrolidinyl]-N,N-dimethylsulfamide

理论计算性质

JChem

• Acid pKa: 10.715957
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.2865666
• LogD (pH = 7.4): 1.4824592
• Log P: 2.4511266
• 摩尔折射率: 106.8416 cm^3
• 极化性: 42.42193 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.73
• LOG S: -3.32
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5