3,3-dimethyl-1-[(3S,4R)-4-(propan-2-yl)-1-[2-(pyridin-4-ylsulfanyl)acetyl]pyrrolidin-3-yl]urea

• ChemBase编号: 598628
• 分子式: C17H26N4O2S
• 平均质量: 350.47894
• 单一同位素质量: 350.17764709
• SMILES: N1(C[C@H]([C@H](NC(=O)N(C)C)C1)C(C)C)C(=O)CSc1ccncc1
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1NC(=O)N(C)C)C(=O)CSc1ccncc1)C
• InChI: InChI=1S/C17H26N4O2S/c1-12(2)14-9-21(10-15(14)19-17(23)20(3)4)16(22)11-24-13-5-7-18-8-6-13/h5-8,12,14-15H,9-11H2,1-4H3,(H,19,23)/t14-,15+/m0/s1
• InChIKey: RLFOQCRQBJYOGI-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: 3,3-dimethyl-1-[(3S,4R)-4-(propan-2-yl)-1-[2-(pyridin-4-ylsulfanyl)acetyl]pyrrolidin-3-yl]urea
• IUPAC传统名: 1-[(3S,4R)-4-isopropyl-1-[2-(pyridin-4-ylsulfanyl)acetyl]pyrrolidin-3-yl]-3,3-dimethylurea
• 别名: N'-{(3S*,4R*)-4-isopropyl-1-[(pyridin-4-ylthio)acetyl]pyrrolidin-3-yl}-N,N-dimethylurea

理论计算性质

JChem

• Acid pKa: 14.931132
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.38369364
• LogD (pH = 7.4): 0.48414317
• Log P: 0.48563203
• 摩尔折射率: 96.5041 cm^3
• 极化性: 37.410847 Å^3
• 极化表面积: 65.54 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: 3
• 质子供体: 1
• Log P: 1.48
• LOG S: -3.02
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 5