dimethyl({[(3S,4R)-4-(propan-2-yl)-1-(2,4,5-trimethylbenzoyl)pyrrolidin-3-yl]sulfamoyl})amine

• ChemBase编号: 692868
• 分子式: C19H31N3O3S
• 平均质量: 381.53274
• 单一同位素质量: 381.20861287
• SMILES: S(=O)(=O)(N[C@H]1[C@@H](CN(C(=O)c2cc(c(cc2C)C)C)C1)C(C)C)N(C)C
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1NS(=O)(=O)N(C)C)C(=O)c1cc(C)c(cc1C)C)C
• InChI: InChI=1S/C19H31N3O3S/c1-12(2)17-10-22(11-18(17)20-26(24,25)21(6)7)19(23)16-9-14(4)13(3)8-15(16)5/h8-9,12,17-18,20H,10-11H2,1-7H3/t17-,18+/m0/s1
• InChIKey: QEOGUGNWTJDELG-ZWKOTPCHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.648485
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4788105
• LogD (pH = 7.4): 2.4785979
• Log P: 2.4788148
• 摩尔折射率: 105.7487 cm^3
• 极化性: 41.145184 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.9
• LOG S: -3.6
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 3