1-(2,2-dimethylpropyl)-4-{[6-(morpholine-4-carbonyl)pyrazin-2-yl]amino}pyrrolidin-2-one

• ChemBase编号: 606848
• 分子式: C18H27N5O3
• 平均质量: 361.43868
• 单一同位素质量: 361.21138975
• SMILES: N1(C(=O)CC(C1)Nc1nc(C(=O)N2CCOCC2)cnc1)CC(C)(C)C
• Canonical SMILES: O=C1CC(CN1CC(C)(C)C)Nc1cncc(n1)C(=O)N1CCOCC1
• InChI: InChI=1S/C18H27N5O3/c1-18(2,3)12-23-11-13(8-16(23)24)20-15-10-19-9-14(21-15)17(25)22-4-6-26-7-5-22/h9-10,13H,4-8,11-12H2,1-3H3,(H,20,21)
• InChIKey: LDWYWRGDGAAPHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,2-dimethylpropyl)-4-{[6-(morpholine-4-carbonyl)pyrazin-2-yl]amino}pyrrolidin-2-one
• IUPAC传统名: 1-(2,2-dimethylpropyl)-4-{[6-(morpholine-4-carbonyl)pyrazin-2-yl]amino}pyrrolidin-2-one
• 别名: 1-(2,2-dimethylpropyl)-4-{[6-(morpholin-4-ylcarbonyl)pyrazin-2-yl]amino}pyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 16.35786
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.063569605
• LogD (pH = 7.4): -0.06356937
• Log P: -0.06356937
• 摩尔折射率: 98.0689 cm^3
• 极化性: 36.962597 Å^3
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.81
• LOG S: -2.45
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 5