1-methyl-4-[3-(6-oxo-1,6-dihydropyridazin-3-yl)propanoyl]-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 611388
• 分子式: C17H25N5O3
• 平均质量: 347.4121
• 单一同位素质量: 347.19573969
• SMILES: N1(C(=O)CCc2n[nH]c(=O)cc2)CC2(N(CC1)C)CCC(=O)NCC2
• Canonical SMILES: O=C1NCCC2(CC1)CN(CCN2C)C(=O)CCc1ccc(=O)[nH]n1
• InChI: InChI=1S/C17H25N5O3/c1-21-10-11-22(12-17(21)7-6-14(23)18-9-8-17)16(25)5-3-13-2-4-15(24)20-19-13/h2,4H,3,5-12H2,1H3,(H,18,23)(H,20,24)
• InChIKey: CTMRNEQKIBFTPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-[3-(6-oxo-1,6-dihydropyridazin-3-yl)propanoyl]-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 1-methyl-4-[3-(6-oxo-1H-pyridazin-3-yl)propanoyl]-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 1-methyl-4-[3-(6-oxo-1,6-dihydro-3-pyridazinyl)propanoyl]-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• Acid pKa: 10.504185
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.162996
• LogD (pH = 7.4): -2.3987103
• Log P: -1.6921445
• 摩尔折射率: 93.7105 cm^3
• 极化性: 35.548206 Å^3
• 极化表面积: 94.11 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: 5
• 质子供体: 2
• Log P: -1.76
• LOG S: -1.54
• 极化表面积: 98.4 Å^2
• 可自由旋转的化学键: 3