N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}-3-(2-oxopyrrolidin-1-yl)propanamide

• ChemBase编号: 436745
• 分子式: C17H25N5O3
• 平均质量: 347.4121
• 单一同位素质量: 347.19573969
• SMILES: c1c(N2CC(CNC(=O)CCN3C(=O)CCC3)CC2)cnn(c1=O)C
• Canonical SMILES: O=C(CCN1CCCC1=O)NCC1CCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C17H25N5O3/c1-20-17(25)9-14(11-19-20)22-7-4-13(12-22)10-18-15(23)5-8-21-6-2-3-16(21)24/h9,11,13H,2-8,10,12H2,1H3,(H,18,23)
• InChIKey: ARIIBYDIAOVUNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}-3-(2-oxopyrrolidin-1-yl)propanamide
• IUPAC传统名: N-{[1-(1-methyl-6-oxopyridazin-4-yl)pyrrolidin-3-yl]methyl}-3-(2-oxopyrrolidin-1-yl)propanamide
• 别名: N-{[1-(1-methyl-6-oxo-1,6-dihydro-4-pyridazinyl)-3-pyrrolidinyl]methyl}-3-(2-oxo-1-pyrrolidinyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.665149
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7276534
• LogD (pH = 7.4): -1.7276518
• Log P: -1.7276518
• 摩尔折射率: 94.7905 cm^3
• 极化性: 35.173233 Å^3
• 极化表面积: 85.32 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -1.89
• LOG S: -1.43
• 极化表面积: 87.54 Å^2
• 可自由旋转的化学键: 6