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

• ChemBase编号: 653177
• 分子式: C18H26N4O2S
• 平均质量: 362.48964
• 单一同位素质量: 362.17764709
• SMILES: S(=O)(=O)(N[C@H]1[C@@H](CN(c2c3c(ncc2)cccc3)C1)C(C)C)N(C)C
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1NS(=O)(=O)N(C)C)c1ccnc2c1cccc2)C
• InChI: InChI=1S/C18H26N4O2S/c1-13(2)15-11-22(12-17(15)20-25(23,24)21(3)4)18-9-10-19-16-8-6-5-7-14(16)18/h5-10,13,15,17,20H,11-12H2,1-4H3/t15-,17+/m0/s1
• InChIKey: JDJHWXIFMAXOBD-DOTOQJQBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.654608
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5905005
• LogD (pH = 7.4): 1.2616758
• Log P: 1.9062568
• 摩尔折射率: 100.1032 cm^3
• 极化性: 40.75506 Å^3
• 极化表面积: 65.54 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: 2.15
• LOG S: -3.68
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 3