5-{1-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]pyrrolidin-2-yl}-3-(propan-2-yl)-1,2,4-oxadiazole

• ChemBase编号: 648138
• 分子式: C17H25N5O2
• 平均质量: 331.4127
• 单一同位素质量: 331.20082507
• SMILES: n1c(onc1C(C)C)C1N(Cc2nc(on2)C2CCCC2)CCC1
• Canonical SMILES: CC(c1noc(n1)C1CCCN1Cc1noc(n1)C1CCCC1)C
• InChI: InChI=1S/C17H25N5O2/c1-11(2)15-19-17(24-21-15)13-8-5-9-22(13)10-14-18-16(23-20-14)12-6-3-4-7-12/h11-13H,3-10H2,1-2H3
• InChIKey: GRPGQALYQBNWML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]pyrrolidin-2-yl}-3-(propan-2-yl)-1,2,4-oxadiazole
• IUPAC传统名: 5-{1-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]pyrrolidin-2-yl}-3-isopropyl-1,2,4-oxadiazole
• 别名: 5-cyclopentyl-3-{[2-(3-isopropyl-1,2,4-oxadiazol-5-yl)-1-pyrrolidinyl]methyl}-1,2,4-oxadiazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.8837016
• LogD (pH = 7.4): 3.9241643
• Log P: 3.9247053
• 摩尔折射率: 91.4372 cm^3
• 极化性: 34.036873 Å^3
• 极化表面积: 81.08 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: 7
• 质子供体: 0
• Log P: 2.25
• LOG S: -2.53
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 5