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

• ChemBase编号: 580974
• 分子式: C16H31N5O2S
• 平均质量: 357.51464
• 单一同位素质量: 357.21984626
• SMILES: S(=O)(=O)(N[C@H]1[C@@H](CN(C1)Cc1n(ccn1)CCC)C(C)C)N(C)C
• Canonical SMILES: CCCn1ccnc1CN1C[C@H]([C@@H](C1)NS(=O)(=O)N(C)C)C(C)C
• InChI: InChI=1S/C16H31N5O2S/c1-6-8-21-9-7-17-16(21)12-20-10-14(13(2)3)15(11-20)18-24(22,23)19(4)5/h7,9,13-15,18H,6,8,10-12H2,1-5H3/t14-,15+/m0/s1
• InChIKey: AWBRXCTZNLXJNO-LSDHHAIUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.70192
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.46087325
• LogD (pH = 7.4): 0.5656359
• Log P: 0.639658
• 摩尔折射率: 96.7471 cm^3
• 极化性: 38.645565 Å^3
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.43
• LOG S: -2.02
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 6