1-methyl-4-(6-oxo-1,6-dihydropyridazine-3-carbonyl)-9-(prop-2-en-1-yl)-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 602181
• 分子式: C18H25N5O3
• 平均质量: 359.4228
• 单一同位素质量: 359.19573969
• SMILES: N1(C(=O)c2n[nH]c(=O)cc2)CC2(N(CC1)C)CCN(C(=O)CC2)CC=C
• Canonical SMILES: C=CCN1CCC2(CCC1=O)CN(CCN2C)C(=O)c1ccc(=O)[nH]n1
• InChI: InChI=1S/C18H25N5O3/c1-3-9-22-10-8-18(7-6-16(22)25)13-23(12-11-21(18)2)17(26)14-4-5-15(24)20-19-14/h3-5H,1,6-13H2,2H3,(H,20,24)
• InChIKey: MDYYXVMWQRNMFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-(6-oxo-1,6-dihydropyridazine-3-carbonyl)-9-(prop-2-en-1-yl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 1-methyl-4-(6-oxo-1H-pyridazine-3-carbonyl)-9-(prop-2-en-1-yl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 9-allyl-1-methyl-4-[(6-oxo-1,6-dihydro-3-pyridazinyl)carbonyl]-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• Acid pKa: 9.700822
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.7889547
• LogD (pH = 7.4): -1.0839654
• Log P: -0.6935388
• 摩尔折射率: 98.6715 cm^3
• 极化性: 37.13425 Å^3
• 极化表面积: 85.32 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: 1
• Log P: -0.53
• LOG S: -2.68
• 极化表面积: 89.61 Å^2
• 可自由旋转的化学键: 3