3-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]-1-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]urea

• ChemBase编号: 347888
• 分子式: C17H23N5O3
• 平均质量: 345.39622
• 单一同位素质量: 345.18008962
• SMILES: n1c(oc(n1)C)c1ccc(NC(=O)N[C@@H]2[C@H](CN(C2)C)OCC)cc1
• Canonical SMILES: CCO[C@H]1CN(C[C@@H]1NC(=O)Nc1ccc(cc1)c1nnc(o1)C)C
• InChI: InChI=1S/C17H23N5O3/c1-4-24-15-10-22(3)9-14(15)19-17(23)18-13-7-5-12(6-8-13)16-21-20-11(2)25-16/h5-8,14-15H,4,9-10H2,1-3H3,(H2,18,19,23)/t14-,15-/m0/s1
• InChIKey: KBKQLNXFBPYTJN-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]-1-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]urea
• IUPAC传统名: 3-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]-1-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]urea
• 别名: N-[(3S*,4S*)-4-ethoxy-1-methylpyrrolidin-3-yl]-N'-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 12.855681
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.6644884
• LogD (pH = 7.4): 0.037842054
• Log P: 0.50684756
• 摩尔折射率: 106.1449 cm^3
• 极化性: 36.056618 Å^3
• 极化表面积: 92.52 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: 6
• 质子供体: 2
• Log P: 0.17
• LOG S: -3.17
• 极化表面积: 92.52 Å^2
• 可自由旋转的化学键: 5