3,3-dimethyl-1-[(3S,4R)-4-(propan-2-yl)-1-{[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl}pyrrolidin-3-yl]urea

• ChemBase编号: 583406
• 分子式: C14H22F3N5O2
• 平均质量: 349.3519896
• 单一同位素质量: 349.17255963
• SMILES: c1(nc(on1)CN1C[C@H]([C@H](NC(=O)N(C)C)C1)C(C)C)C(F)(F)F
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1NC(=O)N(C)C)Cc1onc(n1)C(F)(F)F)C
• InChI: InChI=1S/C14H22F3N5O2/c1-8(2)9-5-22(6-10(9)18-13(23)21(3)4)7-11-19-12(20-24-11)14(15,16)17/h8-10H,5-7H2,1-4H3,(H,18,23)/t9-,10+/m0/s1
• InChIKey: SHYHMYUNVINJGG-VHSXEESVSA-N

名称和登记号

名称

• IUPAC标准名: 3,3-dimethyl-1-[(3S,4R)-4-(propan-2-yl)-1-{[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl}pyrrolidin-3-yl]urea
• IUPAC传统名: 1-[(3S,4R)-4-isopropyl-1-{[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl}pyrrolidin-3-yl]-3,3-dimethylurea
• 别名: N'-((3S*,4R*)-4-isopropyl-1-{[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl}-3-pyrrolidinyl)-N,N-dimethylurea

理论计算性质

JChem

• Acid pKa: 13.137021
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2894133
• LogD (pH = 7.4): 1.900262
• Log P: 1.9176846
• 摩尔折射率: 82.1747 cm^3
• 极化性: 30.178036 Å^3
• 极化表面积: 74.5 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: 5
• 质子供体: 1
• Log P: 2.25
• LOG S: -3.67
• 极化表面积: 74.5 Å^2
• 可自由旋转的化学键: 5