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

• ChemBase编号: 524737
• 分子式: C19H28N4O2S
• 平均质量: 376.51622
• 单一同位素质量: 376.19329716
• SMILES: S(=O)(=O)(N[C@H]1[C@@H](CN(C1)Cc1c2c(ncc1)cccc2)C(C)C)N(C)C
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1NS(=O)(=O)N(C)C)Cc1ccnc2c1cccc2)C
• InChI: InChI=1S/C19H28N4O2S/c1-14(2)17-12-23(13-19(17)21-26(24,25)22(3)4)11-15-9-10-20-18-8-6-5-7-16(15)18/h5-10,14,17,19,21H,11-13H2,1-4H3/t17-,19+/m0/s1
• InChIKey: YRMIRPZIONINIL-PKOBYXMFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.723578
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1574565
• LogD (pH = 7.4): 0.58932596
• Log P: 1.7396097
• 摩尔折射率: 104.2173 cm^3
• 极化性: 42.994267 Å^3
• 极化表面积: 65.54 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: 1.76
• LOG S: -2.44
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 4