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

• ChemBase编号: 728975
• 分子式: C19H28N4O3
• 平均质量: 360.45062
• 单一同位素质量: 360.21614078
• SMILES: N1(C(=O)CC(C(=O)N2CCC(Cc3nc(no3)C)CC2)C1)C1CCCC1
• Canonical SMILES: O=C(C1CC(=O)N(C1)C1CCCC1)N1CCC(CC1)Cc1onc(n1)C
• InChI: InChI=1S/C19H28N4O3/c1-13-20-17(26-21-13)10-14-6-8-22(9-7-14)19(25)15-11-18(24)23(12-15)16-4-2-3-5-16/h14-16H,2-12H2,1H3
• InChIKey: RSAIUXGKVKIJFB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9876114
• LogD (pH = 7.4): 0.98761225
• Log P: 0.98761225
• 摩尔折射率: 97.3218 cm^3
• 极化性: 36.881207 Å^3
• 极化表面积: 79.54 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: 5
• 质子供体: 0
• Log P: 0.76
• LOG S: -2.48
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 4