1-tert-butyl-4-{4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazine-1-carbonyl}pyrrolidin-2-one

• ChemBase编号: 367536
• 分子式: C18H29N5O2
• 平均质量: 347.45516
• 单一同位素质量: 347.23212519
• SMILES: N1(C(=O)CC(C(=O)N2CCN(Cc3n(ccn3)C)CC2)C1)C(C)(C)C
• Canonical SMILES: O=C(C1CC(=O)N(C1)C(C)(C)C)N1CCN(CC1)Cc1nccn1C
• InChI: InChI=1S/C18H29N5O2/c1-18(2,3)23-12-14(11-16(23)24)17(25)22-9-7-21(8-10-22)13-15-19-5-6-20(15)4/h5-6,14H,7-13H2,1-4H3
• InChIKey: QWLSTHKKXSXDTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-tert-butyl-4-{4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazine-1-carbonyl}pyrrolidin-2-one
• IUPAC传统名: 1-tert-butyl-4-{4-[(1-methylimidazol-2-yl)methyl]piperazine-1-carbonyl}pyrrolidin-2-one
• 别名: 1-tert-butyl-4-({4-[(1-methyl-1H-imidazol-2-yl)methyl]-1-piperazinyl}carbonyl)-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.1358641
• LogD (pH = 7.4): -0.5538735
• Log P: -0.5329469
• 摩尔折射率: 96.5029 cm^3
• 极化性: 37.186764 Å^3
• 极化表面积: 61.68 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: 4
• 质子供体: 0
• Log P: 0.2
• LOG S: -3.21
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 4