1-tert-butyl-4-[4-(3,6-dimethylpyrazin-2-yl)piperazine-1-carbonyl]pyrrolidin-2-one

• ChemBase编号: 426612
• 分子式: C19H29N5O2
• 平均质量: 359.46586
• 单一同位素质量: 359.23212519
• SMILES: N1(C(=O)CC(C(=O)N2CCN(c3nc(cnc3C)C)CC2)C1)C(C)(C)C
• Canonical SMILES: O=C(C1CC(=O)N(C1)C(C)(C)C)N1CCN(CC1)c1nc(C)cnc1C
• InChI: InChI=1S/C19H29N5O2/c1-13-11-20-14(2)17(21-13)22-6-8-23(9-7-22)18(26)15-10-16(25)24(12-15)19(3,4)5/h11,15H,6-10,12H2,1-5H3
• InChIKey: IXNHFRDUBRGQQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-tert-butyl-4-[4-(3,6-dimethylpyrazin-2-yl)piperazine-1-carbonyl]pyrrolidin-2-one
• IUPAC传统名: 1-tert-butyl-4-[4-(3,6-dimethylpyrazin-2-yl)piperazine-1-carbonyl]pyrrolidin-2-one
• 别名: 1-tert-butyl-4-{[4-(3,6-dimethyl-2-pyrazinyl)-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): -0.12338398
• LogD (pH = 7.4): -0.122826405
• Log P: -0.12281929
• 摩尔折射率: 100.393 cm^3
• 极化性: 38.129025 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.81
• LOG S: -2.51
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 3