1-cyclopentyl-4-{4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazine-1-carbonyl}pyrrolidin-2-one

• ChemBase编号: 645928
• 分子式: C18H27N5O3
• 平均质量: 361.43868
• 单一同位素质量: 361.21138975
• SMILES: N1(C(=O)CC(C(=O)N2CCN(Cc3nc(on3)C)CC2)C1)C1CCCC1
• Canonical SMILES: O=C(C1CC(=O)N(C1)C1CCCC1)N1CCN(CC1)Cc1noc(n1)C
• InChI: InChI=1S/C18H27N5O3/c1-13-19-16(20-26-13)12-21-6-8-22(9-7-21)18(25)14-10-17(24)23(11-14)15-4-2-3-5-15/h14-15H,2-12H2,1H3
• InChIKey: IOUTVDWFHOJFSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-4-{4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazine-1-carbonyl}pyrrolidin-2-one
• IUPAC传统名: 1-cyclopentyl-4-{4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazine-1-carbonyl}pyrrolidin-2-one
• 别名: 1-cyclopentyl-4-({4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1-piperazinyl}carbonyl)-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.06586547
• LogD (pH = 7.4): 0.0893164
• Log P: 0.08962373
• 摩尔折射率: 96.4995 cm^3
• 极化性: 36.654274 Å^3
• 极化表面积: 82.78 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.37
• LOG S: -2.15
• 极化表面积: 82.78 Å^2
• 可自由旋转的化学键: 4