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

• ChemBase编号: 483614
• 分子式: C17H27N5O3
• 平均质量: 349.42798
• 单一同位素质量: 349.21138975
• SMILES: c1c(N2CC(CNC(=O)CCN3CCOCC3)CC2)cnn(c1=O)C
• Canonical SMILES: O=C(CCN1CCOCC1)NCC1CCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C17H27N5O3/c1-20-17(24)10-15(12-19-20)22-5-2-14(13-22)11-18-16(23)3-4-21-6-8-25-9-7-21/h10,12,14H,2-9,11,13H2,1H3,(H,18,23)
• InChIKey: SDAJHMVQVWGGHM-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-(morpholin-4-yl)propanamide
• IUPAC传统名: N-{[1-(1-methyl-6-oxopyridazin-4-yl)pyrrolidin-3-yl]methyl}-3-(morpholin-4-yl)propanamide
• 别名: N-{[1-(1-methyl-6-oxo-1,6-dihydro-4-pyridazinyl)-3-pyrrolidinyl]methyl}-3-(4-morpholinyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.743873
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.1500957
• LogD (pH = 7.4): -1.6324356
• Log P: -1.4000496
• 摩尔折射率: 96.6985 cm^3
• 极化性: 36.159588 Å^3
• 极化表面积: 77.48 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: 5
• 质子供体: 1
• Log P: -1.82
• LOG S: -1.5
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 6