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

• ChemBase编号: 648018
• 分子式: C16H23N5O3
• 平均质量: 333.38552
• 单一同位素质量: 333.18008962
• SMILES: N1(C(=O)CC(C(=O)N2CCN(Cc3nc(on3)C)CC2)C1)C1CC1
• Canonical SMILES: O=C(C1CC(=O)N(C1)C1CC1)N1CCN(CC1)Cc1noc(n1)C
• InChI: InChI=1S/C16H23N5O3/c1-11-17-14(18-24-11)10-19-4-6-20(7-5-19)16(23)12-8-15(22)21(9-12)13-2-3-13/h12-13H,2-10H2,1H3
• InChIKey: NDQFDTKJEJLEOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopropyl-4-{4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazine-1-carbonyl}pyrrolidin-2-one
• IUPAC传统名: 1-cyclopropyl-4-{4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazine-1-carbonyl}pyrrolidin-2-one
• 别名: 1-cyclopropyl-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): -0.77461284
• LogD (pH = 7.4): -0.751162
• Log P: -0.7508547
• 摩尔折射率: 87.2975 cm^3
• 极化性: 32.99681 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: -0.76
• LOG S: -2.29
• 极化表面积: 82.78 Å^2
• 可自由旋转的化学键: 4